[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene

C187H119N11OP4S3 — CID 161453794

About [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene

[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene (PubChem CID 161453794) has the molecular formula C187H119N11OP4S3 and a molecular weight of 2756.18 g/mol. Its IUPAC name is [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene
• PubChem CID: 161453794
• Molecular Formula: C187H119N11OP4S3
• Molecular Weight: 2756.18 g/mol
• Exact Mass: 2753.77
• IUPAC Name: [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene
• SMILES: O=P(c1ccccc1)(c1ccncc1)c1cnc2cc(-c3ccc4nc5c6c7ccccc7ccc6c6cc7ccccc7cc6n5c4c3)ccc2c1.S=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc4cc5c6ccc7ccccc7c6c6nc7ccccc7n6c5cc4c3)cc2)cc1.S=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(ccc4c5ccccc5c5nc6ccccc6n5c34)c2)nc1.S=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc4cc5c6ccc7ccccc7c6c6nc7ccccc7n6c5cc4c3)ccc2c1
• InChI: InChI=1S/C51H33N2PS.C49H31N2PS.C47H29N4OP.C40H26N3PS/c55-54(41-12-3-1-4-13-41,42-14-5-2-6-15-42)43-28-25-35(26-29-43)34-19-21-36(22-20-34)38-23-24-39-32-46-45-30-27-37-11-7-8-16-44(37)50(45)51-52-47-17-9-10-18-48(47)53(51)49(46)33-40(39)31-38;53-52(39-12-3-1-4-13-39,40-14-5-2-6-15-40)41-25-23-35-27-33(19-21-36(35)29-41)34-20-22-37-30-44-43-26-24-32-11-7-8-16-42(32)48(43)49-50-45-17-9-10-18-46(45)51(49)47(44)31-38(37)28-34;52-53(36-11-2-1-3-12-36,37-20-22-48-23-21-37)38-24-35-15-14-33(26-43(35)49-29-38)34-17-19-42-45(28-34)51-44-27-32-10-5-4-9-31(32)25-41(44)40-18-16-30-8-6-7-13-39(30)46(40)47(51)50-42;45-44(29-11-3-1-4-12-29,30-13-5-2-6-14-30)31-21-24-36(41-26-31)28-20-22-32-27(25-28)19-23-34-33-15-7-8-16-35(33)40-42-37-17-9-10-18-38(37)43(40)39(32)34/h1-33H;1-31H;1-29H;1-26H
• InChIKey: WAWNATJIHCZPHQ-UHFFFAOYSA-N
• XLogP: 42.98
• TPSA: 124.94 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2756.18
LogP ≤ 5	42.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene?

The IUPAC name of [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene (CID 161453794) is [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene.

What is the SMILES notation for [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene?

The canonical SMILES for [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene is O=P(c1ccccc1)(c1ccncc1)c1cnc2cc(-c3ccc4nc5c6c7ccccc7ccc6c6cc7ccccc7cc6n5c4c3)ccc2c1.S=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc4cc5c6ccc7ccccc7c6c6nc7ccccc7n6c5cc4c3)cc2)cc1.S=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(ccc4c5ccccc5c5nc6ccccc6n5c34)c2)nc1.S=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc4cc5c6ccc7ccccc7c6c6nc7ccccc7n6c5cc4c3)ccc2c1.

What is the InChIKey of [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene?

The InChIKey is WAWNATJIHCZPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N2PS.C49H31N2PS.C47H29N4OP.C40H26N3PS/c55-54(41-12-3-1-4-13-41,42-14-5-2-6-15-42)43-28-25-35(26-29-43)34-19-21-36(22-20-34)38-23-24-39-32-46-45-30-27-37-11-7-8-16-44(37)50(45)51-52-47-17-9-10-18-48(47)53(51)49(46)33-40(39)31-38;53-52(39-12-3-1-4-13-39,40-14-5-2-6-15-40)41-25-23-35-27-33(19-21-36(35)29-41)34-20-22-37-30-44-43-26-24-32-11-7-8-16-42(32)48(43)49-50-45-17-9-10-18-46(45)51(49)47(44)31-38(37)28-34;52-53(36-11-2-1-3-12-36,37-20-22-48-23-21-37)38-24-35-15-14-33(26-43(35)49-29-38)34-17-19-42-45(28-34)51-44-27-32-10-5-4-9-31(32)25-41(44)40-18-16-30-8-6-7-13-39(30)46(40)47(51)50-42;45-44(29-11-3-1-4-12-29,30-13-5-2-6-14-30)31-21-24-36(41-26-31)28-20-22-32-27(25-28)19-23-34-33-15-7-8-16-35(33)40-42-37-17-9-10-18-38(37)43(40)39(32)34/h1-33H;1-31H;1-29H;1-26H.

What are the key properties of [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene?

[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene has a molecular weight of 2756.18 g/mol, XLogP of 42.98, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane;[4-[4-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)phenyl]phenyl]-diphenyl-sulfanylidene-λ5-phosphane;[6-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaen-22-yl)-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane;5-[3-[phenyl(pyridin-4-yl)phosphoryl]quinolin-7-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3(8),4,6,9,11(20),12,14,16,18,21,23,25,27-tetradecaene is sourced from PubChem (CID 161453794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).