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

C34H22N3P — CID 134336918

IUPACnaphthalen-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
SMILESc1ccc(P(c2ccc3ccccc3c2)c2cncc3c2c2ccccc2n2c4ccccc4nc32)cc1
InChIInChI=1S/C34H22N3P/c1-2-12-25(13-3-1)38(26-19-18-23-10-4-5-11-24(23)20-26)32-22-35-21-28-33(32)27-14-6-8-16-30(27)37-31-17-9-7-15-29(31)36-34(28)37/h1-22H
InChIKeyOWGBIPYDGNWGHM-UHFFFAOYSA-N
MW503.55 g/mol
LogP7.10
Rot. Bonds3

About 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

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 (PubChem CID 134336918) has the molecular formula C34H22N3P and a molecular weight of 503.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namenaphthalen-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
PubChem CID134336918
Molecular FormulaC34H22N3P
Molecular Weight503.55 g/mol
Exact Mass503.16
IUPAC Namenaphthalen-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
SMILESc1ccc(P(c2ccc3ccccc3c2)c2cncc3c2c2ccccc2n2c4ccccc4nc32)cc1
InChIInChI=1S/C34H22N3P/c1-2-12-25(13-3-1)38(26-19-18-23-10-4-5-11-24(23)20-26)32-22-35-21-28-33(32)27-14-6-8-16-30(27)37-31-17-9-7-15-29(31)36-34(28)37/h1-22H
InChIKeyOWGBIPYDGNWGHM-UHFFFAOYSA-N
XLogP7.10
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 57.10
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

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
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
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
5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 142519126
6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaene
CID 134336443
phenanthren-2-yl-phenyl-selanylidene-(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)-λ5-phosphane
CID 154586435
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
3,10-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11,13,15,18,20,22,24,26,28-tetradecaene
CID 139436188
cyclohexa-1,5-dien-1-yl-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-25-yl)-phenylphosphane
CID 146639852
4-(10,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yloxy)-10,14,21-triazapentacyclo[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 140949823
3,10,19-triazahexacyclo[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-dodecaene
CID 135264608
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(P(c2ccc3ccccc3c2)c2cncc3c2c2ccccc2n2c4ccccc4nc32)cc1.
What is the InChIKey of 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?
The InChIKey is OWGBIPYDGNWGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N3P/c1-2-12-25(13-3-1)38(26-19-18-23-10-4-5-11-24(23)20-26)32-22-35-21-28-33(32)27-14-6-8-16-30(27)37-31-17-9-7-15-29(31)36-34(28)37/h1-22H.
What are the key properties of 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?
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 has a molecular weight of 503.55 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134336918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).