5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole

C48H41N — CID 134390499

IUPAC5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole
SMILESC1=CC2c3ccccc3-c3cc(-c4cccc5c4C4C=CC=CC4N5c4cc(-c5ccccc5)cc(C5CCCCC5)c4)ccc3C2C=C1
InChIInChI=1S/C48H41N/c1-3-14-32(15-4-1)35-28-36(33-16-5-2-6-17-33)30-37(29-35)49-46-24-12-11-22-44(46)48-38(23-13-25-47(48)49)34-26-27-43-41-20-8-7-18-39(41)40-19-9-10-21-42(40)45(43)31-34/h1,3-4,7-15,18-31,33,39,41,44,46H,2,5-6,16-17H2
InChIKeyPJAMBTUHSRSECC-UHFFFAOYSA-N
MW631.86 g/mol
LogP12.77
Rot. Bonds4

About 5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole

5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole (PubChem CID 134390499) has the molecular formula C48H41N and a molecular weight of 631.86 g/mol. Its IUPAC name is 5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole
PubChem CID134390499
Molecular FormulaC48H41N
Molecular Weight631.86 g/mol
Exact Mass631.32
IUPAC Name5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole
SMILESC1=CC2c3ccccc3-c3cc(-c4cccc5c4C4C=CC=CC4N5c4cc(-c5ccccc5)cc(C5CCCCC5)c4)ccc3C2C=C1
InChIInChI=1S/C48H41N/c1-3-14-32(15-4-1)35-28-36(33-16-5-2-6-17-33)30-37(29-35)49-46-24-12-11-22-44(46)48-38(23-13-25-47(48)49)34-26-27-43-41-20-8-7-18-39(41)40-19-9-10-21-42(40)45(43)31-34/h1,3-4,7-15,18-31,33,39,41,44,46H,2,5-6,16-17H2
InChIKeyPJAMBTUHSRSECC-UHFFFAOYSA-N
XLogP12.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.86
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole?
The IUPAC name of 5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole (CID 134390499) is 5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole.
What is the SMILES notation for 5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole?
The canonical SMILES for 5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole is C1=CC2c3ccccc3-c3cc(-c4cccc5c4C4C=CC=CC4N5c4cc(-c5ccccc5)cc(C5CCCCC5)c4)ccc3C2C=C1.
What is the InChIKey of 5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole?
The InChIKey is PJAMBTUHSRSECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N/c1-3-14-32(15-4-1)35-28-36(33-16-5-2-6-17-33)30-37(29-35)49-46-24-12-11-22-44(46)48-38(23-13-25-47(48)49)34-26-27-43-41-20-8-7-18-39(41)40-19-9-10-21-42(40)45(43)31-34/h1,3-4,7-15,18-31,33,39,41,44,46H,2,5-6,16-17H2.
What are the key properties of 5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole?
5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole has a molecular weight of 631.86 g/mol, XLogP of 12.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4b,8a-dihydrotriphenylen-2-yl)-9-(3-cyclohexyl-5-phenylphenyl)-4a,9a-dihydrocarbazole is sourced from PubChem (CID 134390499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).