1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole

C40H38BN — CID 168759674

IUPAC1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole
SMILESCC(C)(C)c1cccc2c3cccc(C(C)(C)C)c3n(B3c4ccccc4C4(C)c5ccccc5-c5cccc3c54)c12
InChIInChI=1S/C40H38BN/c1-38(2,3)31-21-12-17-27-28-18-13-22-32(39(4,5)6)37(28)42(36(27)31)41-33-23-11-10-20-30(33)40(7)29-19-9-8-15-25(29)26-16-14-24-34(41)35(26)40/h8-24H,1-7H3
InChIKeyVMQNXGANTQZPTP-UHFFFAOYSA-N
MW543.56 g/mol
LogP8.69
Rot. Bonds1

About 1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole

1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole (PubChem CID 168759674) has the molecular formula C40H38BN and a molecular weight of 543.56 g/mol. Its IUPAC name is 1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole.

Molecular Properties

Compound Name1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole
PubChem CID168759674
Molecular FormulaC40H38BN
Molecular Weight543.56 g/mol
Exact Mass543.31
IUPAC Name1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole
SMILESCC(C)(C)c1cccc2c3cccc(C(C)(C)C)c3n(B3c4ccccc4C4(C)c5ccccc5-c5cccc3c54)c12
InChIInChI=1S/C40H38BN/c1-38(2,3)31-21-12-17-27-28-18-13-22-32(39(4,5)6)37(28)42(36(27)31)41-33-23-11-10-20-30(33)40(7)29-19-9-8-15-25(29)26-16-14-24-34(41)35(26)40/h8-24H,1-7H3
InChIKeyVMQNXGANTQZPTP-UHFFFAOYSA-N
XLogP8.69
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole with MolForge

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Related Compounds

9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-1,8-diphenylcarbazole
CID 156881604
9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile
CID 156881576
9-(2-tert-butylphenyl)-9-methylfluorene
CID 101035230
2,7-ditert-butyl-9,9-dimethyl-10-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)acridine-4,5-dicarbonitrile
CID 168759552
1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
CID 90069828
9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene
CID 170050303
9,9-bis(2-tert-butylphenyl)fluorene
CID 155616112
8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 156881705
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
1,8-ditert-butyl-9-ethylcarbazole
CID 142290146
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-tert-butyl-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
CID 156881585

Frequently Asked Questions

What is the IUPAC name of 1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole?
The IUPAC name of 1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole (CID 168759674) is 1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole.
What is the SMILES notation for 1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole?
The canonical SMILES for 1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole is CC(C)(C)c1cccc2c3cccc(C(C)(C)C)c3n(B3c4ccccc4C4(C)c5ccccc5-c5cccc3c54)c12.
What is the InChIKey of 1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole?
The InChIKey is VMQNXGANTQZPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38BN/c1-38(2,3)31-21-12-17-27-28-18-13-22-32(39(4,5)6)37(28)42(36(27)31)41-33-23-11-10-20-30(33)40(7)29-19-9-8-15-25(29)26-16-14-24-34(41)35(26)40/h8-24H,1-7H3.
What are the key properties of 1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole?
1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole has a molecular weight of 543.56 g/mol, XLogP of 8.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-ditert-butyl-9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole is sourced from PubChem (CID 168759674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).