9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

C42H24N4O — CID 139574415

IUPAC9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc(-n3c4ccc5c6ccccc6oc5c4c4cccnc43)c2)c1
InChIInChI=1S/C42H24N4O/c43-25-26-17-19-37-35(22-26)31-12-1-3-15-36(31)45(37)29-10-5-8-27(23-29)28-9-6-11-30(24-28)46-38-20-18-33-32-13-2-4-16-39(32)47-41(33)40(38)34-14-7-21-44-42(34)46/h1-24H
InChIKeyIBXXBAWEPCEMQJ-UHFFFAOYSA-N
MW600.68 g/mol
LogP10.71
Rot. Bonds3

About 9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 139574415) has the molecular formula C42H24N4O and a molecular weight of 600.68 g/mol. Its IUPAC name is 9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID139574415
Molecular FormulaC42H24N4O
Molecular Weight600.68 g/mol
Exact Mass600.20
IUPAC Name9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc(-n3c4ccc5c6ccccc6oc5c4c4cccnc43)c2)c1
InChIInChI=1S/C42H24N4O/c43-25-26-17-19-37-35(22-26)31-12-1-3-15-36(31)45(37)29-10-5-8-27(23-29)28-9-6-11-30(24-28)46-38-20-18-33-32-13-2-4-16-39(32)47-41(33)40(38)34-14-7-21-44-42(34)46/h1-24H
InChIKeyIBXXBAWEPCEMQJ-UHFFFAOYSA-N
XLogP10.71
TPSA59.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile with MolForge

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Related Compounds

9-[3-[3-(20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139574412
9-[3-cyano-5-[3-(20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139574885
9-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 139339852
5-[3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-c]carbazole-9-carbonitrile
CID 129291257
4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]pyridine-2-carbonitrile
CID 146543546
6-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-3-carbonitrile
CID 146543561
5-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-3-carbonitrile
CID 146543091
9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139574947
9-[3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-5-isocyanophenyl]carbazole-3-carbonitrile
CID 140823056
9-[3-(3-dibenzofuran-2-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 139303898
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile
CID 129291106
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 129291264

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 139574415) is 9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc(-n3c4ccc5c6ccccc6oc5c4c4cccnc43)c2)c1.
What is the InChIKey of 9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is IBXXBAWEPCEMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4O/c43-25-26-17-19-37-35(22-26)31-12-1-3-15-36(31)45(37)29-10-5-8-27(23-29)28-9-6-11-30(24-28)46-38-20-18-33-32-13-2-4-16-39(32)47-41(33)40(38)34-14-7-21-44-42(34)46/h1-24H.
What are the key properties of 9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 600.68 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-(20-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 139574415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).