4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene

C44H30N2S — CID 146385654

IUPAC4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
SMILESC=Cc1sc2c(c1/C=C\C)c1ccccc1c1c3ccccc3n(-c3ccc(-c4cc5ccccc5c(-c5ccccc5)n4)cc3)c21
InChIInChI=1S/C44H30N2S/c1-3-14-36-39(4-2)47-44-41(36)34-20-11-10-19-33(34)40-35-21-12-13-22-38(35)46(43(40)44)31-25-23-28(24-26-31)37-27-30-17-8-9-18-32(30)42(45-37)29-15-6-5-7-16-29/h3-27H,2H2,1H3/b14-3-
InChIKeyKOKMJBYIVPDTMT-BNNQUZSASA-N
MW618.81 g/mol
LogP12.71
Rot. Bonds5

About 4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene

4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene (PubChem CID 146385654) has the molecular formula C44H30N2S and a molecular weight of 618.81 g/mol. Its IUPAC name is 4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene.

Molecular Properties

Compound Name4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
PubChem CID146385654
Molecular FormulaC44H30N2S
Molecular Weight618.81 g/mol
Exact Mass618.21
IUPAC Name4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
SMILESC=Cc1sc2c(c1/C=C\C)c1ccccc1c1c3ccccc3n(-c3ccc(-c4cc5ccccc5c(-c5ccccc5)n4)cc3)c21
InChIInChI=1S/C44H30N2S/c1-3-14-36-39(4-2)47-44-41(36)34-20-11-10-19-33(34)40-35-21-12-13-22-38(35)46(43(40)44)31-25-23-28(24-26-31)37-27-30-17-8-9-18-32(30)42(45-37)29-15-6-5-7-16-29/h3-27H,2H2,1H3/b14-3-
InChIKeyKOKMJBYIVPDTMT-BNNQUZSASA-N
XLogP12.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene with MolForge

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Related Compounds

14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
CID 155257227
5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
CID 146651451
13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene
CID 134370587
24-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-(4,6-diphenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 159462123
1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole
CID 146480990
5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
CID 134271556
buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 144696773
6-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-11-phenylindolo[3,2-c]quinoline
CID 146480920
(5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene
CID 142304787
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-ethenyl-3-phenyl-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine
CID 129127682
21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
CID 145109986
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 156551219

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene?
The IUPAC name of 4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene (CID 146385654) is 4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene.
What is the SMILES notation for 4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene?
The canonical SMILES for 4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene is C=Cc1sc2c(c1/C=C\C)c1ccccc1c1c3ccccc3n(-c3ccc(-c4cc5ccccc5c(-c5ccccc5)n4)cc3)c21.
What is the InChIKey of 4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene?
The InChIKey is KOKMJBYIVPDTMT-BNNQUZSASA-N. The full InChI is InChI=1S/C44H30N2S/c1-3-14-36-39(4-2)47-44-41(36)34-20-11-10-19-33(34)40-35-21-12-13-22-38(35)46(43(40)44)31-25-23-28(24-26-31)37-27-30-17-8-9-18-32(30)42(45-37)29-15-6-5-7-16-29/h3-27H,2H2,1H3/b14-3-.
What are the key properties of 4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene?
4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene has a molecular weight of 618.81 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene is sourced from PubChem (CID 146385654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).