[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane

C42H36BNO — CID 155761861

IUPAC[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C42H36BNO/c1-25-21-27(3)40(28(4)22-25)43(41-29(5)23-26(2)24-30(41)6)31-15-17-32(18-16-31)44-36-13-9-7-12-35(36)39-37(44)20-19-34-33-11-8-10-14-38(33)45-42(34)39/h7-24H,1-6H3
InChIKeyMJZXASXNYNSMLO-UHFFFAOYSA-N
MW581.57 g/mol
LogP9.05
Rot. Bonds4

About [4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane

[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 155761861) has the molecular formula C42H36BNO and a molecular weight of 581.57 g/mol. Its IUPAC name is [4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID155761861
Molecular FormulaC42H36BNO
Molecular Weight581.57 g/mol
Exact Mass581.29
IUPAC Name[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C42H36BNO/c1-25-21-27(3)40(28(4)22-25)43(41-29(5)23-26(2)24-30(41)6)31-15-17-32(18-16-31)44-36-13-9-7-12-35(36)39-37(44)20-19-34-33-11-8-10-14-38(33)45-42(34)39/h7-24H,1-6H3
InChIKeyMJZXASXNYNSMLO-UHFFFAOYSA-N
XLogP9.05
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 149479676
[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane
CID 155299501
5-[4-[4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 167193138
9-dibenzofuran-4-yl-14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126501186
15,19-diphenyl-4-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 126679130
2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 134223669
5-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-c]carbazole
CID 90225205
[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane
CID 140842671
6-([1]benzofuro[3,2-c]carbazol-5-yl)-3,4-dimethylxanthen-9-one
CID 146176032
bis(2,4,6-trimethylphenyl)-(9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl)borane
CID 163685740
5-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 129299096
5-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 118502718

Frequently Asked Questions

What is the IUPAC name of [4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 155761861) is [4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is MJZXASXNYNSMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36BNO/c1-25-21-27(3)40(28(4)22-25)43(41-29(5)23-26(2)24-30(41)6)31-15-17-32(18-16-31)44-36-13-9-7-12-35(36)39-37(44)20-19-34-33-11-8-10-14-38(33)45-42(34)39/h7-24H,1-6H3.
What are the key properties of [4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 581.57 g/mol, XLogP of 9.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 155761861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).