10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one

C40H29N3O — CID 121244918

IUPAC10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
SMILESCc1ccccc1-c1cc2c3ccccc3n(-c3cc4c5ccccc5c(=O)n5c6ccccc6c(c3)c45)c2cc1N(C)C
InChIInChI=1S/C40H29N3O/c1-24-12-4-5-13-26(24)31-22-32-28-15-8-10-18-35(28)42(38(32)23-37(31)41(2)3)25-20-33-27-14-6-7-17-30(27)40(44)43-36-19-11-9-16-29(36)34(21-25)39(33)43/h4-23H,1-3H3
InChIKeyVYPMTWCCBIBBSL-UHFFFAOYSA-N
MW567.69 g/mol
LogP9.34
Rot. Bonds3

About 10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one

10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one (PubChem CID 121244918) has the molecular formula C40H29N3O and a molecular weight of 567.69 g/mol. Its IUPAC name is 10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one.

Molecular Properties

Compound Name10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
PubChem CID121244918
Molecular FormulaC40H29N3O
Molecular Weight567.69 g/mol
Exact Mass567.23
IUPAC Name10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
SMILESCc1ccccc1-c1cc2c3ccccc3n(-c3cc4c5ccccc5c(=O)n5c6ccccc6c(c3)c45)c2cc1N(C)C
InChIInChI=1S/C40H29N3O/c1-24-12-4-5-13-26(24)31-22-32-28-15-8-10-18-35(28)42(38(32)23-37(31)41(2)3)25-20-33-27-14-6-7-17-30(27)40(44)43-36-19-11-9-16-29(36)34(21-25)39(33)43/h4-23H,1-3H3
InChIKeyVYPMTWCCBIBBSL-UHFFFAOYSA-N
XLogP9.34
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 154593080
5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 154952080
10-phenyl-5-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-1-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 154952095
11-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
CID 118390299
5-[4-[5-[4-(6-oxophenanthridin-5-yl)phenyl]indolo[3,2-b]carbazol-11-yl]phenyl]phenanthridin-6-one
CID 90379871
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(2-methylphenyl)-N,N-diphenylcarbazol-2-amine
CID 126690294
11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
CID 118390314
5-[10-(2-methylphenyl)anthracen-9-yl]phenanthridin-6-one
CID 134576419
N-(4-carbazol-9-ylphenyl)-N,3-dimethyl-4-(2-methylphenyl)aniline
CID 71107984
10-pyrido[4,3-b]indol-5-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517601
10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118186364
10-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517602

Frequently Asked Questions

What is the IUPAC name of 10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The IUPAC name of 10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one (CID 121244918) is 10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one.
What is the SMILES notation for 10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The canonical SMILES for 10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one is Cc1ccccc1-c1cc2c3ccccc3n(-c3cc4c5ccccc5c(=O)n5c6ccccc6c(c3)c45)c2cc1N(C)C.
What is the InChIKey of 10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The InChIKey is VYPMTWCCBIBBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3O/c1-24-12-4-5-13-26(24)31-22-32-28-15-8-10-18-35(28)42(38(32)23-37(31)41(2)3)25-20-33-27-14-6-7-17-30(27)40(44)43-36-19-11-9-16-29(36)34(21-25)39(33)43/h4-23H,1-3H3.
What are the key properties of 10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one has a molecular weight of 567.69 g/mol, XLogP of 9.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(dimethylamino)-3-(2-methylphenyl)carbazol-9-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one is sourced from PubChem (CID 121244918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).