3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole

C48H40N2O — CID 174296892

About 3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole

3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole (PubChem CID 174296892) has the molecular formula C48H40N2O and a molecular weight of 660.86 g/mol. Its IUPAC name is 3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole.

Molecular Properties

• Compound Name: 3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole
• PubChem CID: 174296892
• Molecular Formula: C48H40N2O
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.31
• IUPAC Name: 3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole
• SMILES: C=C1/C=C\CCN(C2=CCCCC2)c2ccc(C3C=Cc4c(c5ccccc5n4-c4ccc5oc6ccc(-c7ccccc7)cc6c5c4)C3)cc21
• InChI: InChI=1S/C48H40N2O/c1-32-12-10-11-27-49(37-15-6-3-7-16-37)44-23-19-35(28-40(32)44)36-20-24-46-41(29-36)39-17-8-9-18-45(39)50(46)38-22-26-48-43(31-38)42-30-34(21-25-47(42)51-48)33-13-4-2-5-14-33/h2,4-5,8-10,12-15,17-26,28,30-31,36H,1,3,6-7,11,16,27,29H2/b12-10-
• InChIKey: WLGSRRIJCKUFOG-BENRWUELSA-N
• XLogP: 12.79
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole?

The IUPAC name of 3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole (CID 174296892) is 3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole.

What is the SMILES notation for 3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole?

The canonical SMILES for 3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole is C=C1/C=C\CCN(C2=CCCCC2)c2ccc(C3C=Cc4c(c5ccccc5n4-c4ccc5oc6ccc(-c7ccccc7)cc6c5c4)C3)cc21.

What is the InChIKey of 3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole?

The InChIKey is WLGSRRIJCKUFOG-BENRWUELSA-N. The full InChI is InChI=1S/C48H40N2O/c1-32-12-10-11-27-49(37-15-6-3-7-16-37)44-23-19-35(28-40(32)44)36-20-24-46-41(29-36)39-17-8-9-18-45(39)50(46)38-22-26-48-43(31-38)42-30-34(21-25-47(42)51-48)33-13-4-2-5-14-33/h2,4-5,8-10,12-15,17-26,28,30-31,36H,1,3,6-7,11,16,27,29H2/b12-10-.

What are the key properties of 3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole?

3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole has a molecular weight of 660.86 g/mol, XLogP of 12.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole is sourced from PubChem (CID 174296892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).