3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile

C45H29N3P2S2 — CID 153424698

IUPAC3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)P(=S)(c2ccccc2)c2cc(C)cc4c2N3c2ccc(-c3cccc(C#N)c3)cc2P4(=S)c2ccccc2)c1
InChIInChI=1S/C45H29N3P2S2/c1-30-23-43-45-44(24-30)50(52,38-17-7-4-8-18-38)42-28-35(33-13-10-14-36(26-33)47-2)20-22-40(42)48(45)39-21-19-34(32-12-9-11-31(25-32)29-46)27-41(39)49(43,51)37-15-5-3-6-16-37/h3-28H,1H3
InChIKeySFOLARPJXNADHM-UHFFFAOYSA-N
MW737.83 g/mol
LogP9.36
Rot. Bonds4

About 3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile

3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile (PubChem CID 153424698) has the molecular formula C45H29N3P2S2 and a molecular weight of 737.83 g/mol. Its IUPAC name is 3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile
PubChem CID153424698
Molecular FormulaC45H29N3P2S2
Molecular Weight737.83 g/mol
Exact Mass737.13
IUPAC Name3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)P(=S)(c2ccccc2)c2cc(C)cc4c2N3c2ccc(-c3cccc(C#N)c3)cc2P4(=S)c2ccccc2)c1
InChIInChI=1S/C45H29N3P2S2/c1-30-23-43-45-44(24-30)50(52,38-17-7-4-8-18-38)42-28-35(33-13-10-14-36(26-33)47-2)20-22-40(42)48(45)39-21-19-34(32-12-9-11-31(25-32)29-46)27-41(39)49(43,51)37-15-5-3-6-16-37/h3-28H,1H3
InChIKeySFOLARPJXNADHM-UHFFFAOYSA-N
XLogP9.36
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.83
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile with MolForge

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Related Compounds

5,17-dimethyl-11-[3-(4-methyl-2-pyridinyl)phenyl]-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 139429159
4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 160512308
3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 162500584
3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile
CID 160700322
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035969
3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 158785105
4,8,14,18-tetraphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 139428986
3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656815
ethane;3-isocyanobenzonitrile
CID 91199216
4-[3-(3-cyanophenyl)carbazol-9-yl]-3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
CID 154603260
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 140846724
3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656523

Frequently Asked Questions

What is the IUPAC name of 3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile?
The IUPAC name of 3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile (CID 153424698) is 3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile.
What is the SMILES notation for 3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile?
The canonical SMILES for 3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)P(=S)(c2ccccc2)c2cc(C)cc4c2N3c2ccc(-c3cccc(C#N)c3)cc2P4(=S)c2ccccc2)c1.
What is the InChIKey of 3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile?
The InChIKey is SFOLARPJXNADHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3P2S2/c1-30-23-43-45-44(24-30)50(52,38-17-7-4-8-18-38)42-28-35(33-13-10-14-36(26-33)47-2)20-22-40(42)48(45)39-21-19-34(32-12-9-11-31(25-32)29-46)27-41(39)49(43,51)37-15-5-3-6-16-37/h3-28H,1H3.
What are the key properties of 3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile?
3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile has a molecular weight of 737.83 g/mol, XLogP of 9.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[17-(3-isocyanophenyl)-11-methyl-8,14-diphenyl-8,14-bis(sulfanylidene)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]benzonitrile is sourced from PubChem (CID 153424698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).