5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile

C51H29N5S — CID 154991132

IUPAC5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)c3ccccc3n2)ccc1-n1c2ccccc2c2c3sc4ccccc4c3c3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C51H29N5S/c52-30-33-29-32(51-53-39-23-11-7-19-35(39)47(54-51)31-15-3-1-4-16-31)27-28-40(33)56-42-25-13-9-21-37(42)46-49(56)48-44(45-38-22-10-14-26-43(38)57-50(45)46)36-20-8-12-24-41(36)55(48)34-17-5-2-6-18-34/h1-29H
InChIKeyHJDPTMNRDMPYEV-UHFFFAOYSA-N
MW743.89 g/mol
LogP13.40
Rot. Bonds4

About 5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile

5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile (PubChem CID 154991132) has the molecular formula C51H29N5S and a molecular weight of 743.89 g/mol. Its IUPAC name is 5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile.

Molecular Properties

Compound Name5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile
PubChem CID154991132
Molecular FormulaC51H29N5S
Molecular Weight743.89 g/mol
Exact Mass743.21
IUPAC Name5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)c3ccccc3n2)ccc1-n1c2ccccc2c2c3sc4ccccc4c3c3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C51H29N5S/c52-30-33-29-32(51-53-39-23-11-7-19-35(39)47(54-51)31-15-3-1-4-16-31)27-28-40(33)56-42-25-13-9-21-37(42)46-49(56)48-44(45-38-22-10-14-26-43(38)57-50(45)46)36-20-8-12-24-41(36)55(48)34-17-5-2-6-18-34/h1-29H
InChIKeyHJDPTMNRDMPYEV-UHFFFAOYSA-N
XLogP13.40
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.89
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile with MolForge

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Related Compounds

2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile
CID 170050439
2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile
CID 154991231
21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 160551379
18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene
CID 138640089
18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 138639265
14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
CID 170063583
2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile
CID 165046835
21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634946
2-(18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl)-5-(2-phenylquinazolin-4-yl)benzonitrile
CID 170051634
27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 138639448
18-(2,4-diphenylquinazolin-6-yl)-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 146610830
4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 118634452

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile?
The IUPAC name of 5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile (CID 154991132) is 5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile.
What is the SMILES notation for 5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile?
The canonical SMILES for 5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile is N#Cc1cc(-c2nc(-c3ccccc3)c3ccccc3n2)ccc1-n1c2ccccc2c2c3sc4ccccc4c3c3c4ccccc4n(-c4ccccc4)c3c21.
What is the InChIKey of 5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile?
The InChIKey is HJDPTMNRDMPYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N5S/c52-30-33-29-32(51-53-39-23-11-7-19-35(39)47(54-51)31-15-3-1-4-16-31)27-28-40(33)56-42-25-13-9-21-37(42)46-49(56)48-44(45-38-22-10-14-26-43(38)57-50(45)46)36-20-8-12-24-41(36)55(48)34-17-5-2-6-18-34/h1-29H.
What are the key properties of 5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile?
5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile has a molecular weight of 743.89 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile is sourced from PubChem (CID 154991132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).