[6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane

C47H29N4PS — CID 134453980

IUPAC[6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane
SMILESS=P(c1ccccc1)(c1ccc2cc(-c3ccc4c5ccc6ccccc6c5c5nc6ccccc6n5c4c3)ccc2c1)c1ncc2ccccc2n1
InChIInChI=1S/C47H29N4PS/c53-52(36-12-2-1-3-13-36,47-48-29-35-11-5-7-15-41(35)50-47)37-23-20-32-26-31(18-19-33(32)27-37)34-22-24-39-40-25-21-30-10-4-6-14-38(30)45(40)46-49-42-16-8-9-17-43(42)51(46)44(39)28-34/h1-29H
InChIKeyVOFATOFBLCQZSI-UHFFFAOYSA-N
MW712.82 g/mol
LogP10.47
Rot. Bonds4

About [6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane

[6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane (PubChem CID 134453980) has the molecular formula C47H29N4PS and a molecular weight of 712.82 g/mol. Its IUPAC name is [6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane
PubChem CID134453980
Molecular FormulaC47H29N4PS
Molecular Weight712.82 g/mol
Exact Mass712.19
IUPAC Name[6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane
SMILESS=P(c1ccccc1)(c1ccc2cc(-c3ccc4c5ccc6ccccc6c5c5nc6ccccc6n5c4c3)ccc2c1)c1ncc2ccccc2n1
InChIInChI=1S/C47H29N4PS/c53-52(36-12-2-1-3-13-36,47-48-29-35-11-5-7-15-41(35)50-47)37-23-20-32-26-31(18-19-33(32)27-37)34-22-24-39-40-25-21-30-10-4-6-14-38(30)45(40)46-49-42-16-8-9-17-43(42)51(46)44(39)28-34/h1-29H
InChIKeyVOFATOFBLCQZSI-UHFFFAOYSA-N
XLogP10.47
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.82
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane with MolForge

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Related Compounds

[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 134453966
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
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane
CID 134341846
[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane
CID 134459822
(21-naphthalen-2-yl-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-dodecaen-13-yl)-diphenyl-sulfanylidene-λ5-phosphane
CID 134336792
[6-(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-dodecaen-13-yl)naphthalen-2-yl]-naphthalen-2-yl-quinolin-6-yl-sulfanylidene-λ5-phosphane
CID 134453842
(13-diphenylphosphinoselenoyl-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-dodecaen-6-yl)-naphthalen-2-yl-phenyl-sulfanylidene-λ5-phosphane
CID 154586330
13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 71230060
[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
[6-[naphthalen-2-yl(phenyl)phosphoryl]-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-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 134336798
[6-(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)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 163459089
dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-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-dodecaen-13-yl]-sulfanylidene-λ5-phosphane
CID 134341833

Frequently Asked Questions

What is the IUPAC name of [6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane?
The IUPAC name of [6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane (CID 134453980) is [6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane?
The canonical SMILES for [6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1ccc2cc(-c3ccc4c5ccc6ccccc6c5c5nc6ccccc6n5c4c3)ccc2c1)c1ncc2ccccc2n1.
What is the InChIKey of [6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane?
The InChIKey is VOFATOFBLCQZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N4PS/c53-52(36-12-2-1-3-13-36,47-48-29-35-11-5-7-15-41(35)50-47)37-23-20-32-26-31(18-19-33(32)27-37)34-22-24-39-40-25-21-30-10-4-6-14-38(30)45(40)46-49-42-16-8-9-17-43(42)51(46)44(39)28-34/h1-29H.
What are the key properties of [6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane?
[6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane has a molecular weight of 712.82 g/mol, XLogP of 10.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(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-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 134453980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).