5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene

C49H31N2OP — CID 163710280

IUPAC5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(ccc3cc(-c4ccc5nc6c7ccccc7c7ccc8ccccc8c7n6c5c4)ccc32)c1
InChIInChI=1S/C49H31N2OP/c52-53(37-12-3-1-4-13-37,38-14-5-2-6-15-38)39-24-27-41-36(30-39)20-19-35-29-33(22-25-40(35)41)34-23-28-46-47(31-34)51-48-42-16-8-7-11-32(42)21-26-44(48)43-17-9-10-18-45(43)49(51)50-46/h1-31H
InChIKeyKIPSEAGRJAWJMU-UHFFFAOYSA-N
MW694.77 g/mol
LogP11.56
Rot. Bonds4

About 5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene

5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene (PubChem CID 163710280) has the molecular formula C49H31N2OP and a molecular weight of 694.77 g/mol. Its IUPAC name is 5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene
PubChem CID163710280
Molecular FormulaC49H31N2OP
Molecular Weight694.77 g/mol
Exact Mass694.22
IUPAC Name5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(ccc3cc(-c4ccc5nc6c7ccccc7c7ccc8ccccc8c7n6c5c4)ccc32)c1
InChIInChI=1S/C49H31N2OP/c52-53(37-12-3-1-4-13-37,38-14-5-2-6-15-38)39-24-27-41-36(30-39)20-19-35-29-33(22-25-40(35)41)34-23-28-46-47(31-34)51-48-42-16-8-7-11-32(42)21-26-44(48)43-17-9-10-18-45(43)49(51)50-46/h1-31H
InChIKeyKIPSEAGRJAWJMU-UHFFFAOYSA-N
XLogP11.56
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.77
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene with MolForge

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Related Compounds

5-(10-diphenylphosphorylanthracen-9-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;22-(7-diphenylphosphorylphenanthren-2-yl)-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-dodecaene
CID 160522885
7-diphenylphosphoryl-13-(6-diphenylphosphorylnaphthalen-2-yl)-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-dodecaene;5-diphenylphosphoryl-22-(5-diphenylphosphoryl-2-pyridinyl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaene
CID 158303638
11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene
CID 134336504
4,11-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;17-diphenylphosphoryl-11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-diphenylphosphoryl-5-[naphthalen-2-yl(phenyl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 159309097
7-(6-diphenylphosphorylnaphthalen-2-yl)-13-(4-diphenylphosphorylphenyl)-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-dodecaene;5-(4-diphenylphosphorylphenyl)-22-(5-diphenylphosphoryl-2-pyridinyl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaene;7-(5-diphenylphosphoryl-2-pyridinyl)-13-(7-diphenylphosphorylquinolin-3-yl)-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-dodecaene
CID 159859302
[11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-17-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 134336512
13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 134453891
13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 134453877
(11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane
CID 148645003
7-[phenyl-(4-phenylphenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene
CID 134336657
13-[6-[naphthalen-1-yl(phenyl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 134453866
7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene
CID 134336609

Frequently Asked Questions

What is the IUPAC name of 5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene (CID 163710280) is 5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene is O=P(c1ccccc1)(c1ccccc1)c1ccc2c(ccc3cc(-c4ccc5nc6c7ccccc7c7ccc8ccccc8c7n6c5c4)ccc32)c1.
What is the InChIKey of 5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene?
The InChIKey is KIPSEAGRJAWJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N2OP/c52-53(37-12-3-1-4-13-37,38-14-5-2-6-15-38)39-24-27-41-36(30-39)20-19-35-29-33(22-25-40(35)41)34-23-28-46-47(31-34)51-48-42-16-8-7-11-32(42)21-26-44(48)43-17-9-10-18-45(43)49(51)50-46/h1-31H.
What are the key properties of 5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene?
5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene has a molecular weight of 694.77 g/mol, XLogP of 11.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 163710280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).