9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole

C50H45N — CID 170054693

IUPAC9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole
SMILESC1=CCC2C(=C1)N(c1ccc(C3C=CC(C[C@@H](C4=CCC(c5ccccc5)C=C4)c4ccc(-c5ccccc5)cc4)CC3)cc1)c1ccccc12
InChIInChI=1S/C50H45N/c1-3-11-37(12-4-1)40-23-27-43(28-24-40)48(44-29-25-41(26-30-44)38-13-5-2-6-14-38)35-36-19-21-39(22-20-36)42-31-33-45(34-32-42)51-49-17-9-7-15-46(49)47-16-8-10-18-50(47)51/h1-15,17-19,21,23-25,27-34,36,39,41,47-48H,16,20,22,26,35H2/t36?,39?,41?,47?,48-/m1/s1
InChIKeyIZJIAQFQGPWQHK-PQIDJTKZSA-N
MW659.92 g/mol
LogP13.33
Rot. Bonds8

About 9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole

9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole (PubChem CID 170054693) has the molecular formula C50H45N and a molecular weight of 659.92 g/mol. Its IUPAC name is 9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole.

Molecular Properties

Compound Name9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole
PubChem CID170054693
Molecular FormulaC50H45N
Molecular Weight659.92 g/mol
Exact Mass659.36
IUPAC Name9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole
SMILESC1=CCC2C(=C1)N(c1ccc(C3C=CC(C[C@@H](C4=CCC(c5ccccc5)C=C4)c4ccc(-c5ccccc5)cc4)CC3)cc1)c1ccccc12
InChIInChI=1S/C50H45N/c1-3-11-37(12-4-1)40-23-27-43(28-24-40)48(44-29-25-41(26-30-44)38-13-5-2-6-14-38)35-36-19-21-39(22-20-36)42-31-33-45(34-32-42)51-49-17-9-7-15-46(49)47-16-8-10-18-50(47)51/h1-15,17-19,21,23-25,27-34,36,39,41,47-48H,16,20,22,26,35H2/t36?,39?,41?,47?,48-/m1/s1
InChIKeyIZJIAQFQGPWQHK-PQIDJTKZSA-N
XLogP13.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.92
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole?
The IUPAC name of 9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole (CID 170054693) is 9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole.
What is the SMILES notation for 9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole?
The canonical SMILES for 9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole is C1=CCC2C(=C1)N(c1ccc(C3C=CC(C[C@@H](C4=CCC(c5ccccc5)C=C4)c4ccc(-c5ccccc5)cc4)CC3)cc1)c1ccccc12.
What is the InChIKey of 9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole?
The InChIKey is IZJIAQFQGPWQHK-PQIDJTKZSA-N. The full InChI is InChI=1S/C50H45N/c1-3-11-37(12-4-1)40-23-27-43(28-24-40)48(44-29-25-41(26-30-44)38-13-5-2-6-14-38)35-36-19-21-39(22-20-36)42-31-33-45(34-32-42)51-49-17-9-7-15-46(49)47-16-8-10-18-50(47)51/h1-15,17-19,21,23-25,27-34,36,39,41,47-48H,16,20,22,26,35H2/t36?,39?,41?,47?,48-/m1/s1.
What are the key properties of 9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole?
9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole has a molecular weight of 659.92 g/mol, XLogP of 13.33, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole is sourced from PubChem (CID 170054693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).