6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole

C48H36N2 — CID 129229849

IUPAC6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole
SMILESC1=CC2c3cc(-c4ccc(-c5ccc6c(c5)C5C=CC=CC5N6c5cccc(-c6ccccc6)c5)cc4)ccc3N(c3ccccc3)C2C=C1
InChIInChI=1S/C48H36N2/c1-3-12-33(13-4-1)36-14-11-17-40(30-36)50-46-21-10-8-19-42(46)44-32-38(27-29-48(44)50)35-24-22-34(23-25-35)37-26-28-47-43(31-37)41-18-7-9-20-45(41)49(47)39-15-5-2-6-16-39/h1-32,41-42,45-46H
InChIKeyVXMANCZWEJOJMC-UHFFFAOYSA-N
MW640.83 g/mol
LogP12.15
Rot. Bonds5

About 6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole

6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole (PubChem CID 129229849) has the molecular formula C48H36N2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole
PubChem CID129229849
Molecular FormulaC48H36N2
Molecular Weight640.83 g/mol
Exact Mass640.29
IUPAC Name6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole
SMILESC1=CC2c3cc(-c4ccc(-c5ccc6c(c5)C5C=CC=CC5N6c5cccc(-c6ccccc6)c5)cc4)ccc3N(c3ccccc3)C2C=C1
InChIInChI=1S/C48H36N2/c1-3-12-33(13-4-1)36-14-11-17-40(30-36)50-46-21-10-8-19-42(46)44-32-38(27-29-48(44)50)35-24-22-34(23-25-35)37-26-28-47-43(31-37)41-18-7-9-20-45(41)49(47)39-15-5-2-6-16-39/h1-32,41-42,45-46H
InChIKeyVXMANCZWEJOJMC-UHFFFAOYSA-N
XLogP12.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole?
The IUPAC name of 6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole (CID 129229849) is 6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole.
What is the SMILES notation for 6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole?
The canonical SMILES for 6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole is C1=CC2c3cc(-c4ccc(-c5ccc6c(c5)C5C=CC=CC5N6c5cccc(-c6ccccc6)c5)cc4)ccc3N(c3ccccc3)C2C=C1.
What is the InChIKey of 6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole?
The InChIKey is VXMANCZWEJOJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2/c1-3-12-33(13-4-1)36-14-11-17-40(30-36)50-46-21-10-8-19-42(46)44-32-38(27-29-48(44)50)35-24-22-34(23-25-35)37-26-28-47-43(31-37)41-18-7-9-20-45(41)49(47)39-15-5-2-6-16-39/h1-32,41-42,45-46H.
What are the key properties of 6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole?
6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole has a molecular weight of 640.83 g/mol, XLogP of 12.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-9-(3-phenylphenyl)-4a,9a-dihydrocarbazole is sourced from PubChem (CID 129229849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).