3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole

C40H32BrN3 — CID 142704917

IUPAC3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole
SMILESCCn1c2ccccc2c2cc(C(c3ccc(-c4cccc(Br)c4)nc3)c3ccc4c(c3)c3ccccc3n4CC)ccc21
InChIInChI=1S/C40H32BrN3/c1-3-43-36-14-7-5-12-31(36)33-23-27(17-20-38(33)43)40(29-16-19-35(42-25-29)26-10-9-11-30(41)22-26)28-18-21-39-34(24-28)32-13-6-8-15-37(32)44(39)4-2/h5-25,40H,3-4H2,1-2H3
InChIKeyCERCSXSMNFADIR-UHFFFAOYSA-N
MW634.62 g/mol
LogP10.95
Rot. Bonds6

About 3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole

3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole (PubChem CID 142704917) has the molecular formula C40H32BrN3 and a molecular weight of 634.62 g/mol. Its IUPAC name is 3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole.

Molecular Properties

Compound Name3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole
PubChem CID142704917
Molecular FormulaC40H32BrN3
Molecular Weight634.62 g/mol
Exact Mass633.18
IUPAC Name3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole
SMILESCCn1c2ccccc2c2cc(C(c3ccc(-c4cccc(Br)c4)nc3)c3ccc4c(c3)c3ccccc3n4CC)ccc21
InChIInChI=1S/C40H32BrN3/c1-3-43-36-14-7-5-12-31(36)33-23-27(17-20-38(33)43)40(29-16-19-35(42-25-29)26-10-9-11-30(41)22-26)28-18-21-39-34(24-28)32-13-6-8-15-37(32)44(39)4-2/h5-25,40H,3-4H2,1-2H3
InChIKeyCERCSXSMNFADIR-UHFFFAOYSA-N
XLogP10.95
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.62
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-octyl-3-(piperidin-1-ylmethyl)-5-m-tolyl-1H-indole
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CID 52948379
8-bromo-2-methyl-5-(2-(pyridin-2-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54582939
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CID 155537014
3,3'-(2-pyridinylmethylene)bis(1-methyl-1H-indole)
CID 2948951
1-[(2-Bromophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 137657317
9-[[1-[(3-Methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-1,2,3,4-tetrahydrocarbazole chloride
CID 145953807
9-[(1-Benzylpyridin-1-ium-4-yl)methyl]carbazole bromide
CID 145983396
9-[[1-[(3-Methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]carbazole chloride
CID 145983534

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole?
The IUPAC name of 3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole (CID 142704917) is 3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole.
What is the SMILES notation for 3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole?
The canonical SMILES for 3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole is CCn1c2ccccc2c2cc(C(c3ccc(-c4cccc(Br)c4)nc3)c3ccc4c(c3)c3ccccc3n4CC)ccc21.
What is the InChIKey of 3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole?
The InChIKey is CERCSXSMNFADIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32BrN3/c1-3-43-36-14-7-5-12-31(36)33-23-27(17-20-38(33)43)40(29-16-19-35(42-25-29)26-10-9-11-30(41)22-26)28-18-21-39-34(24-28)32-13-6-8-15-37(32)44(39)4-2/h5-25,40H,3-4H2,1-2H3.
What are the key properties of 3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole?
3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole has a molecular weight of 634.62 g/mol, XLogP of 10.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-bromophenyl)-3-pyridinyl]-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole is sourced from PubChem (CID 142704917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).