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

C40H26BN3 — CID 168759650

IUPAC13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(B4c5ccccc5-n5c6ccccc6c6ccc(C#N)c4c65)c3c21
InChIInChI=1S/C40H26BN3/c1-40(2)31-14-6-3-11-25(31)28-21-22-29-27-13-5-9-17-34(27)44(38(29)36(28)40)41-32-15-7-10-18-35(32)43-33-16-8-4-12-26(33)30-20-19-24(23-42)37(41)39(30)43/h3-22H,1-2H3
InChIKeySGBLGRKZMHBWDZ-UHFFFAOYSA-N
MW559.48 g/mol
LogP8.04
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-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile

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 (PubChem CID 168759650) has the molecular formula C40H26BN3 and a molecular weight of 559.48 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-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile.

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-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile
PubChem CID168759650
Molecular FormulaC40H26BN3
Molecular Weight559.48 g/mol
Exact Mass559.22
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-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(B4c5ccccc5-n5c6ccccc6c6ccc(C#N)c4c65)c3c21
InChIInChI=1S/C40H26BN3/c1-40(2)31-14-6-3-11-25(31)28-21-22-29-27-13-5-9-17-34(27)44(38(29)36(28)40)41-32-15-7-10-18-35(32)43-33-16-8-4-12-26(33)30-20-19-24(23-42)37(41)39(30)43/h3-22H,1-2H3
InChIKeySGBLGRKZMHBWDZ-UHFFFAOYSA-N
XLogP8.04
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.48
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile with MolForge

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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(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile
CID 174065040
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
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 145009902
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
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
4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 146325148
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-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
11-(4-fluoranthen-3-ylnaphthalen-1-yl)-12,12-dimethylindeno[2,1-a]carbazole
CID 118580626
2,3-bis(7,7-dimethylindeno[1,2-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166572299
12,12-dimethyl-11-pyrimidin-2-ylindeno[2,1-a]carbazole
CID 118502203
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-methylimidazole-4,5-dicarbonitrile
CID 67472811

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-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile?
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-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile (CID 168759650) 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-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile.
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-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile?
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-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(B4c5ccccc5-n5c6ccccc6c6ccc(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-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile?
The InChIKey is SGBLGRKZMHBWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26BN3/c1-40(2)31-14-6-3-11-25(31)28-21-22-29-27-13-5-9-17-34(27)44(38(29)36(28)40)41-32-15-7-10-18-35(32)43-33-16-8-4-12-26(33)30-20-19-24(23-42)37(41)39(30)43/h3-22H,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-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile?
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 has a molecular weight of 559.48 g/mol, XLogP of 8.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 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-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile is sourced from PubChem (CID 168759650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).