4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C49H31N2OP — CID 158866221

IUPAC4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESO=P(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)c1cccc2cc(-c3ccc4c5ccccc5n5c6ccccc6nc5c4c3)ccc12
InChIInChI=1S/C49H31N2OP/c52-53(39-24-20-32-10-1-3-12-34(32)29-39,40-25-21-33-11-2-4-13-35(33)30-40)48-19-9-14-38-28-36(22-26-41(38)48)37-23-27-42-43-15-5-7-17-46(43)51-47-18-8-6-16-45(47)50-49(51)44(42)31-37/h1-31H
InChIKeyJBGMQUJWRAVNBZ-UHFFFAOYSA-N
MW694.77 g/mol
LogP11.56
Rot. Bonds4

About 4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 158866221) has the molecular formula C49H31N2OP and a molecular weight of 694.77 g/mol. Its IUPAC name is 4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID158866221
Molecular FormulaC49H31N2OP
Molecular Weight694.77 g/mol
Exact Mass694.22
IUPAC Name4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESO=P(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)c1cccc2cc(-c3ccc4c5ccccc5n5c6ccccc6nc5c4c3)ccc12
InChIInChI=1S/C49H31N2OP/c52-53(39-24-20-32-10-1-3-12-34(32)29-39,40-25-21-33-11-2-4-13-35(33)30-40)48-19-9-14-38-28-36(22-26-41(38)48)37-23-27-42-43-15-5-7-17-46(43)51-47-18-8-6-16-45(47)50-49(51)44(42)31-37/h1-31H
InChIKeyJBGMQUJWRAVNBZ-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'}

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Related Compounds

4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 134309369
10-[9-(benzimidazolo[1,2-c]quinazolin-6-yl)carbazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;6-[2-(4-dinaphthalen-1-ylphosphorylphenyl)carbazol-9-yl]benzimidazolo[1,2-c]quinazoline;6-[2-(4-dinaphthalen-2-ylphosphorylphenyl)carbazol-9-yl]benzimidazolo[1,2-c]quinazoline
CID 159192304
11-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 134309363
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-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-dinaphthalen-2-yl-sulfanylidene-λ5-phosphane
CID 163989010
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
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
10-[6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037984
4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 134309368
24-[naphthalen-2-yl(phenyl)phosphoryl]-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 134336637
5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 158765388
13-diphenylphosphoryl-21-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 134336789

Frequently Asked Questions

What is the IUPAC name of 4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 158866221) is 4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is O=P(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)c1cccc2cc(-c3ccc4c5ccccc5n5c6ccccc6nc5c4c3)ccc12.
What is the InChIKey of 4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is JBGMQUJWRAVNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N2OP/c52-53(39-24-20-32-10-1-3-12-34(32)29-39,40-25-21-33-11-2-4-13-35(33)30-40)48-19-9-14-38-28-36(22-26-41(38)48)37-23-27-42-43-15-5-7-17-46(43)51-47-18-8-6-16-45(47)50-49(51)44(42)31-37/h1-31H.
What are the key properties of 4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene 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 4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 158866221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).