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

C44H30BN — CID 156881604

IUPAC9-(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
SMILESCC12c3ccccc3B(n3c4c(-c5ccccc5)cccc4c4cccc(-c5ccccc5)c43)c3cccc(c31)-c1ccccc12
InChIInChI=1S/C44H30BN/c1-44-37-25-9-8-19-33(37)34-22-14-28-40(41(34)44)45(39-27-11-10-26-38(39)44)46-42-31(29-15-4-2-5-16-29)20-12-23-35(42)36-24-13-21-32(43(36)46)30-17-6-3-7-18-30/h2-28H,1H3
InChIKeyQDFLWZDOTWTUQB-UHFFFAOYSA-N
MW583.54 g/mol
LogP9.43
Rot. Bonds3

About 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

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 (PubChem CID 156881604) has the molecular formula C44H30BN and a molecular weight of 583.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID156881604
Molecular FormulaC44H30BN
Molecular Weight583.54 g/mol
Exact Mass583.25
IUPAC Name9-(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
SMILESCC12c3ccccc3B(n3c4c(-c5ccccc5)cccc4c4cccc(-c5ccccc5)c43)c3cccc(c31)-c1ccccc12
InChIInChI=1S/C44H30BN/c1-44-37-25-9-8-19-33(37)34-22-14-28-40(41(34)44)45(39-27-11-10-26-38(39)44)46-42-31(29-15-4-2-5-16-29)20-12-23-35(42)36-24-13-21-32(43(36)46)30-17-6-3-7-18-30/h2-28H,1H3
InChIKeyQDFLWZDOTWTUQB-UHFFFAOYSA-N
XLogP9.43
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.54
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-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 158972005
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
9,9-dimethyl-1-phenylfluorene;methane
CID 142541097
8,8,14,14-tetramethyl-5-(2-phenylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 70886001
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
13,13-dimethyl-5-[2-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70893107
1,4,4-trimethyl-15-[4-(4-phenylnaphthalen-1-yl)phenyl]-15-azaheptacyclo[14.10.1.02,14.03,11.05,10.020,27.021,26]heptacosa-2(14),3(11),5,7,9,12,16,18,20(27),21,23,25-dodecaene
CID 166803731
7-[8-(4-chlorophenyl)naphthalen-1-yl]-7-methyl-3-phenylbenzo[a]phenalene
CID 167018799

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12c3ccccc3B(n3c4c(-c5ccccc5)cccc4c4cccc(-c5ccccc5)c43)c3cccc(c31)-c1ccccc12.
What is the InChIKey of 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?
The InChIKey is QDFLWZDOTWTUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30BN/c1-44-37-25-9-8-19-33(37)34-22-14-28-40(41(34)44)45(39-27-11-10-26-38(39)44)46-42-31(29-15-4-2-5-16-29)20-12-23-35(42)36-24-13-21-32(43(36)46)30-17-6-3-7-18-30/h2-28H,1H3.
What are the key properties of 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?
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 has a molecular weight of 583.54 g/mol, XLogP of 9.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156881604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).