[8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane

C41H27N2PS — CID 163908674

IUPAC[8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane
SMILESS=P(c1ccccc1)(c1ccccc1)c1cccc2cccc(-c3cccc4c5ccccc5c5nc6ccccc6n5c34)c12
InChIInChI=1S/C41H27N2PS/c45-44(29-16-3-1-4-17-29,30-18-5-2-6-19-30)38-27-12-15-28-14-11-22-32(39(28)38)34-24-13-23-33-31-20-7-8-21-35(31)41-42-36-25-9-10-26-37(36)43(41)40(33)34/h1-27H
InChIKeyQQENMEKHYYHMCF-UHFFFAOYSA-N
MW610.72 g/mol
LogP9.37
Rot. Bonds4

About [8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane

[8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 163908674) has the molecular formula C41H27N2PS and a molecular weight of 610.72 g/mol. Its IUPAC name is [8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane
PubChem CID163908674
Molecular FormulaC41H27N2PS
Molecular Weight610.72 g/mol
Exact Mass610.16
IUPAC Name[8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane
SMILESS=P(c1ccccc1)(c1ccccc1)c1cccc2cccc(-c3cccc4c5ccccc5c5nc6ccccc6n5c34)c12
InChIInChI=1S/C41H27N2PS/c45-44(29-16-3-1-4-17-29,30-18-5-2-6-19-30)38-27-12-15-28-14-11-22-32(39(28)38)34-24-13-23-33-31-20-7-8-21-35(31)41-42-36-25-9-10-26-37(36)43(41)40(33)34/h1-27H
InChIKeyQQENMEKHYYHMCF-UHFFFAOYSA-N
XLogP9.37
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 59.37
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 [8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane with MolForge

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Related Compounds

3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20(25),21,23-dodecaen-21-yl-diphenyl-sulfanylidene-λ5-phosphane
CID 134336715
12-(3-diphenylphosphoryl-4-pyridinyl)-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 163414620
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
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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane
CID 134336338
5-(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;10-(8-diphenylphosphorylnaphthalen-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;11-(8-diphenylphosphorylnaphthalen-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 159170801
15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene
CID 134336576
3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl-diphenyl-sulfanylidene-λ5-phosphane
CID 134341871
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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane
CID 134342001
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
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-phenanthren-3-yl-phenyl-sulfanylidene-λ5-phosphane
CID 134336413
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

Frequently Asked Questions

What is the IUPAC name of [8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of [8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane (CID 163908674) is [8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for [8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1ccccc1)c1cccc2cccc(-c3cccc4c5ccccc5c5nc6ccccc6n5c34)c12.
What is the InChIKey of [8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane?
The InChIKey is QQENMEKHYYHMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N2PS/c45-44(29-16-3-1-4-17-29,30-18-5-2-6-19-30)38-27-12-15-28-14-11-22-32(39(28)38)34-24-13-23-33-31-20-7-8-21-35(31)41-42-36-25-9-10-26-37(36)43(41)40(33)34/h1-27H.
What are the key properties of [8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane?
[8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 610.72 g/mol, XLogP of 9.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(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-decaen-12-yl)naphthalen-1-yl]-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 163908674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).