9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile

C45H30N4S2 — CID 126596811

IUPAC9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile
SMILESN#CC1=C(n2c3c(c4ccccc42)CC(C#N)C=C3)C(c2ccc3sc4c(ccc5c6c(sc54)CCC(c4cccc(C#N)c4)C6)c3c2)=CCC1
InChIInChI=1S/C45H30N4S2/c46-23-26-5-3-6-28(19-26)29-12-17-41-37(21-29)34-14-15-35-38-22-30(13-18-42(38)51-45(35)44(34)50-41)32-9-4-7-31(25-48)43(32)49-39-10-2-1-8-33(39)36-20-27(24-47)11-16-40(36)49/h1-3,5-6,8-11,13-16,18-19,22,27,29H,4,7,12,17,20-21H2
InChIKeyYCSPCFKLYUURRD-UHFFFAOYSA-N
MW690.90 g/mol
LogP11.69
Rot. Bonds3

About 9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile

9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile (PubChem CID 126596811) has the molecular formula C45H30N4S2 and a molecular weight of 690.90 g/mol. Its IUPAC name is 9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile
PubChem CID126596811
Molecular FormulaC45H30N4S2
Molecular Weight690.90 g/mol
Exact Mass690.19
IUPAC Name9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile
SMILESN#CC1=C(n2c3c(c4ccccc42)CC(C#N)C=C3)C(c2ccc3sc4c(ccc5c6c(sc54)CCC(c4cccc(C#N)c4)C6)c3c2)=CCC1
InChIInChI=1S/C45H30N4S2/c46-23-26-5-3-6-28(19-26)29-12-17-41-37(21-29)34-14-15-35-38-22-30(13-18-42(38)51-45(35)44(34)50-41)32-9-4-7-31(25-48)43(32)49-39-10-2-1-8-33(39)36-20-27(24-47)11-16-40(36)49/h1-3,5-6,8-11,13-16,18-19,22,27,29H,4,7,12,17,20-21H2
InChIKeyYCSPCFKLYUURRD-UHFFFAOYSA-N
XLogP11.69
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.90
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile?
The IUPAC name of 9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile (CID 126596811) is 9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile?
The canonical SMILES for 9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile is N#CC1=C(n2c3c(c4ccccc42)CC(C#N)C=C3)C(c2ccc3sc4c(ccc5c6c(sc54)CCC(c4cccc(C#N)c4)C6)c3c2)=CCC1.
What is the InChIKey of 9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile?
The InChIKey is YCSPCFKLYUURRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4S2/c46-23-26-5-3-6-28(19-26)29-12-17-41-37(21-29)34-14-15-35-38-22-30(13-18-42(38)51-45(35)44(34)50-41)32-9-4-7-31(25-48)43(32)49-39-10-2-1-8-33(39)36-20-27(24-47)11-16-40(36)49/h1-3,5-6,8-11,13-16,18-19,22,27,29H,4,7,12,17,20-21H2.
What are the key properties of 9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile?
9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile has a molecular weight of 690.90 g/mol, XLogP of 11.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-cyano-6-[16-(3-cyanophenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19)-heptaen-7-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile is sourced from PubChem (CID 126596811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).