[7-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),3,5,7,10,12,14,16,18,20,23-undecaen-22-ylidene)-2-azabicyclo[3.1.1]hepta-1,3,5-trien-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;diphenyl-[4-(7-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)naphthalen-1-yl]-selanylidene-λ5-phosphane;9-methylphenanthrene;[4-(7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)isoquinolin-1-yl]-diphenyl-sulfanylidene-λ5-phosphane

C161H105N8P3S2Se — CID 158070018

About [7-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),3,5,7,10,12,14,16,18,20,23-undecaen-22-ylidene)-2-azabicyclo[3.1.1]hepta-1,3,5-trien-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;diphenyl-[4-(7-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)naphthalen-1-yl]-selanylidene-λ5-phosphane;9-methylphenanthrene;[4-(7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)isoquinolin-1-yl]-diphenyl-sulfanylidene-λ5-phosphane

[7-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),3,5,7,10,12,14,16,18,20,23-undecaen-22-ylidene)-2-azabicyclo[3.1.1]hepta-1,3,5-trien-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;diphenyl-[4-(7-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)naphthalen-1-yl]-selanylidene-λ5-phosphane;9-methylphenanthrene;[4-(7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)isoquinolin-1-yl]-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 158070018) has the molecular formula C161H105N8P3S2Se and a molecular weight of 2387.68 g/mol. Its IUPAC name is [7-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),3,5,7,10,12,14,16,18,20,23-undecaen-22-ylidene)-2-azabicyclo[3.1.1]hepta-1,3,5-trien-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;diphenyl-[4-(7-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)naphthalen-1-yl]-selanylidene-λ5-phosphane;9-methylphenanthrene;[4-(7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)isoquinolin-1-yl]-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: [7-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),3,5,7,10,12,14,16,18,20,23-undecaen-22-ylidene)-2-azabicyclo[3.1.1]hepta-1,3,5-trien-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;diphenyl-[4-(7-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)naphthalen-1-yl]-selanylidene-λ5-phosphane;9-methylphenanthrene;[4-(7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)isoquinolin-1-yl]-diphenyl-sulfanylidene-λ5-phosphane
• PubChem CID: 158070018
• Molecular Formula: C161H105N8P3S2Se
• Molecular Weight: 2387.68 g/mol
• Exact Mass: 2386.63
• IUPAC Name: [7-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),3,5,7,10,12,14,16,18,20,23-undecaen-22-ylidene)-2-azabicyclo[3.1.1]hepta-1,3,5-trien-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;diphenyl-[4-(7-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)naphthalen-1-yl]-selanylidene-λ5-phosphane;9-methylphenanthrene;[4-(7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)isoquinolin-1-yl]-diphenyl-sulfanylidene-λ5-phosphane
• SMILES: Cc1cc2ccccc2c2ccccc12.S=P(c1ccccc1)(c1ccccc1)c1cc2c(=c3ccc4c5c(ccc4c3)=c3ccccc3=C3Nc4ccccc4N35)c(n1)C=2.S=P(c1ccccc1)(c1ccccc1)c1ncc(-c2ccc3c(c2)c2ccc4ccccc4c2c2nc4ccc(-c5cccc6ccccc56)cc4n32)c2ccccc12.[Se]=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)c2c4ccccc4ccc2c2nc4ccc(-c5ccccc5)cc4n32)c2ccccc12
• InChI: InChI=1S/C54H34N3PS.C51H33N2PSe.C41H26N3PS.C15H12/c59-58(39-17-3-1-4-18-39,40-19-5-2-6-20-40)54-46-24-12-11-23-44(46)48(34-55-54)37-28-31-50-47(32-37)45-29-26-36-15-8-10-22-43(36)52(45)53-56-49-30-27-38(33-51(49)57(50)53)42-25-13-16-35-14-7-9-21-41(35)42;55-54(38-17-6-2-7-18-38,39-19-8-3-9-20-39)49-31-28-40(42-22-12-13-23-43(42)49)37-26-30-47-45(32-37)50-41-21-11-10-16-35(41)24-27-44(50)51-52-46-29-25-36(33-48(46)53(47)51)34-14-4-1-5-15-34;46-45(29-11-3-1-4-12-29,30-13-5-2-6-14-30)38-25-28-24-36(42-38)39(28)27-20-21-31-26(23-27)19-22-33-32-15-7-8-16-34(32)41-43-35-17-9-10-18-37(35)44(41)40(31)33;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15/h1-34H;1-33H;1-25,43H;2-10H,1H3
• InChIKey: FTFMOOITFOJUOE-UHFFFAOYSA-N
• XLogP: 35.20
• TPSA: 75.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2387.68
LogP ≤ 5	35.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),3,5,7,10,12,14,16,18,20,23-undecaen-22-ylidene)-2-azabicyclo[3.1.1]hepta-1,3,5-trien-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;diphenyl-[4-(7-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)naphthalen-1-yl]-selanylidene-λ5-phosphane;9-methylphenanthrene;[4-(7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)isoquinolin-1-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The IUPAC name of [7-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),3,5,7,10,12,14,16,18,20,23-undecaen-22-ylidene)-2-azabicyclo[3.1.1]hepta-1,3,5-trien-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;diphenyl-[4-(7-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)naphthalen-1-yl]-selanylidene-λ5-phosphane;9-methylphenanthrene;[4-(7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)isoquinolin-1-yl]-diphenyl-sulfanylidene-λ5-phosphane (CID 158070018) is [7-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),3,5,7,10,12,14,16,18,20,23-undecaen-22-ylidene)-2-azabicyclo[3.1.1]hepta-1,3,5-trien-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;diphenyl-[4-(7-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)naphthalen-1-yl]-selanylidene-λ5-phosphane;9-methylphenanthrene;[4-(7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)isoquinolin-1-yl]-diphenyl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for [7-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),3,5,7,10,12,14,16,18,20,23-undecaen-22-ylidene)-2-azabicyclo[3.1.1]hepta-1,3,5-trien-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;diphenyl-[4-(7-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)naphthalen-1-yl]-selanylidene-λ5-phosphane;9-methylphenanthrene;[4-(7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)isoquinolin-1-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The canonical SMILES for [7-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),3,5,7,10,12,14,16,18,20,23-undecaen-22-ylidene)-2-azabicyclo[3.1.1]hepta-1,3,5-trien-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;diphenyl-[4-(7-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)naphthalen-1-yl]-selanylidene-λ5-phosphane;9-methylphenanthrene;[4-(7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)isoquinolin-1-yl]-diphenyl-sulfanylidene-λ5-phosphane is Cc1cc2ccccc2c2ccccc12.S=P(c1ccccc1)(c1ccccc1)c1cc2c(=c3ccc4c5c(ccc4c3)=c3ccccc3=C3Nc4ccccc4N35)c(n1)C=2.S=P(c1ccccc1)(c1ccccc1)c1ncc(-c2ccc3c(c2)c2ccc4ccccc4c2c2nc4ccc(-c5cccc6ccccc56)cc4n32)c2ccccc12.[Se]=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)c2c4ccccc4ccc2c2nc4ccc(-c5ccccc5)cc4n32)c2ccccc12.

What is the InChIKey of [7-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),3,5,7,10,12,14,16,18,20,23-undecaen-22-ylidene)-2-azabicyclo[3.1.1]hepta-1,3,5-trien-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;diphenyl-[4-(7-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)naphthalen-1-yl]-selanylidene-λ5-phosphane;9-methylphenanthrene;[4-(7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)isoquinolin-1-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The InChIKey is FTFMOOITFOJUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N3PS.C51H33N2PSe.C41H26N3PS.C15H12/c59-58(39-17-3-1-4-18-39,40-19-5-2-6-20-40)54-46-24-12-11-23-44(46)48(34-55-54)37-28-31-50-47(32-37)45-29-26-36-15-8-10-22-43(36)52(45)53-56-49-30-27-38(33-51(49)57(50)53)42-25-13-16-35-14-7-9-21-41(35)42;55-54(38-17-6-2-7-18-38,39-19-8-3-9-20-39)49-31-28-40(42-22-12-13-23-43(42)49)37-26-30-47-45(32-37)50-41-21-11-10-16-35(41)24-27-44(50)51-52-46-29-25-36(33-48(46)53(47)51)34-14-4-1-5-15-34;46-45(29-11-3-1-4-12-29,30-13-5-2-6-14-30)38-25-28-24-36(42-38)39(28)27-20-21-31-26(23-27)19-22-33-32-15-7-8-16-34(32)41-43-35-17-9-10-18-37(35)44(41)40(31)33;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15/h1-34H;1-33H;1-25,43H;2-10H,1H3.

What are the key properties of [7-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),3,5,7,10,12,14,16,18,20,23-undecaen-22-ylidene)-2-azabicyclo[3.1.1]hepta-1,3,5-trien-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;diphenyl-[4-(7-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)naphthalen-1-yl]-selanylidene-λ5-phosphane;9-methylphenanthrene;[4-(7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)isoquinolin-1-yl]-diphenyl-sulfanylidene-λ5-phosphane?

[7-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),3,5,7,10,12,14,16,18,20,23-undecaen-22-ylidene)-2-azabicyclo[3.1.1]hepta-1,3,5-trien-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;diphenyl-[4-(7-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)naphthalen-1-yl]-selanylidene-λ5-phosphane;9-methylphenanthrene;[4-(7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)isoquinolin-1-yl]-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 2387.68 g/mol, XLogP of 35.20, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(25),3,5,7,10,12,14,16,18,20,23-undecaen-22-ylidene)-2-azabicyclo[3.1.1]hepta-1,3,5-trien-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;diphenyl-[4-(7-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)naphthalen-1-yl]-selanylidene-λ5-phosphane;9-methylphenanthrene;[4-(7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-14-yl)isoquinolin-1-yl]-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 158070018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).