13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile

C41H25BN4 — CID 174065040

IUPAC13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(B4c5ccccc5-n5c6cc(C#N)ccc6c6ccc(C#N)c4c65)c3c21
InChIInChI=1S/C41H25BN4/c1-41(2)32-11-5-3-9-26(32)29-19-20-30-27-10-4-7-13-34(27)46(39(30)37(29)41)42-33-12-6-8-14-35(33)45-36-21-24(22-43)15-17-28(36)31-18-16-25(23-44)38(42)40(31)45/h3-21H,1-2H3
InChIKeyGSICBZQNOJLECX-UHFFFAOYSA-N
MW584.49 g/mol
LogP7.91
Rot. Bonds1

About 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile

13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile (PubChem CID 174065040) has the molecular formula C41H25BN4 and a molecular weight of 584.49 g/mol. Its IUPAC name is 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile.

Molecular Properties

Compound Name13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile
PubChem CID174065040
Molecular FormulaC41H25BN4
Molecular Weight584.49 g/mol
Exact Mass584.22
IUPAC Name13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(B4c5ccccc5-n5c6cc(C#N)ccc6c6ccc(C#N)c4c65)c3c21
InChIInChI=1S/C41H25BN4/c1-41(2)32-11-5-3-9-26(32)29-19-20-30-27-10-4-7-13-34(27)46(39(30)37(29)41)42-33-12-6-8-14-35(33)45-36-21-24(22-43)15-17-28(36)31-18-16-25(23-44)38(42)40(31)45/h3-21H,1-2H3
InChIKeyGSICBZQNOJLECX-UHFFFAOYSA-N
XLogP7.91
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.49
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile
CID 168759650
13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile
CID 168759319
13-([1]benzofuro[2,3-a]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile
CID 174065050
13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile
CID 174064995
8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene
CID 168759352
2-carbazol-9-yl-5-[2,5-dicyano-4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]benzene-1,4-dicarbonitrile
CID 129290887
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 145009902
21,21-dimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene-17-carbonitrile
CID 159053377
4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 146325148
9-[2-[2-(1-carbazol-9-ylcarbazol-9-yl)-5-cyanophenyl]phenyl]carbazole-2-carbonitrile
CID 154958354
13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile
CID 156881637
4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 129300013

Frequently Asked Questions

What is the IUPAC name of 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile?
The IUPAC name of 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile (CID 174065040) is 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile.
What is the SMILES notation for 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile?
The canonical SMILES for 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(B4c5ccccc5-n5c6cc(C#N)ccc6c6ccc(C#N)c4c65)c3c21.
What is the InChIKey of 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile?
The InChIKey is GSICBZQNOJLECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25BN4/c1-41(2)32-11-5-3-9-26(32)29-19-20-30-27-10-4-7-13-34(27)46(39(30)37(29)41)42-33-12-6-8-14-35(33)45-36-21-24(22-43)15-17-28(36)31-18-16-25(23-44)38(42)40(31)45/h3-21H,1-2H3.
What are the key properties of 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile?
13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile has a molecular weight of 584.49 g/mol, XLogP of 7.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile is sourced from PubChem (CID 174065040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).