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-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane

C43H27N2P — CID 134336951

IUPAC14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane
SMILESc1ccc2cc(P(c3ccc4c(ccc5ccccc54)c3)c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)ccc2c1
InChIInChI=1S/C43H27N2P/c1-2-11-30-25-32(20-19-28(30)9-1)46(33-21-23-36-31(26-33)18-17-29-10-3-4-12-35(29)36)34-22-24-38-39(27-34)37-13-5-7-15-41(37)45-42-16-8-6-14-40(42)44-43(38)45/h1-27H
InChIKeyAMTIAYSQCBTOFW-UHFFFAOYSA-N
MW602.68 g/mol
LogP10.01
Rot. Bonds3

About 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-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane

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-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane (PubChem CID 134336951) has the molecular formula C43H27N2P and a molecular weight of 602.68 g/mol. Its IUPAC name is 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-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane.

Molecular Properties

Compound Name14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane
PubChem CID134336951
Molecular FormulaC43H27N2P
Molecular Weight602.68 g/mol
Exact Mass602.19
IUPAC Name14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane
SMILESc1ccc2cc(P(c3ccc4c(ccc5ccccc54)c3)c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)ccc2c1
InChIInChI=1S/C43H27N2P/c1-2-11-30-25-32(20-19-28(30)9-1)46(33-21-23-36-31(26-33)18-17-29-10-3-4-12-35(29)36)34-22-24-38-39(27-34)37-13-5-7-15-41(37)45-42-16-8-6-14-40(42)44-43(38)45/h1-27H
InChIKeyAMTIAYSQCBTOFW-UHFFFAOYSA-N
XLogP10.01
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.68
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane with MolForge

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Related Compounds

11-phenanthren-9-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 58037741
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane
CID 134336941
naphthalen-2-yl-phenyl-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)phosphane
CID 134336918
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
5-pyren-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 58038275
5-[3-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)phenyl]-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 58037629
18-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 58038042
27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 90432014
3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl-pyridin-3-yl-pyridin-4-ylphosphane
CID 134337046
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene
CID 134336257
13-phenanthren-3-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 122593145
10-naphthalen-1-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 58038272

Frequently Asked Questions

What is the IUPAC name of 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-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane?
The IUPAC name of 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-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane (CID 134336951) is 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-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane.
What is the SMILES notation for 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-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane?
The canonical SMILES for 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-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane is c1ccc2cc(P(c3ccc4c(ccc5ccccc54)c3)c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)ccc2c1.
What is the InChIKey of 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-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane?
The InChIKey is AMTIAYSQCBTOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N2P/c1-2-11-30-25-32(20-19-28(30)9-1)46(33-21-23-36-31(26-33)18-17-29-10-3-4-12-35(29)36)34-22-24-38-39(27-34)37-13-5-7-15-41(37)45-42-16-8-6-14-40(42)44-43(38)45/h1-27H.
What are the key properties of 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-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane?
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-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane has a molecular weight of 602.68 g/mol, XLogP of 10.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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-5-yl-naphthalen-2-yl-phenanthren-2-ylphosphane is sourced from PubChem (CID 134336951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).