5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole

C34H36N2 — CID 71578979

IUPAC5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
SMILESc1ccc2c(c1)c1c(n2Cc2ccc(Cn3c4c(c5ccccc53)CCCCC4)cc2)CCCCC1
InChIInChI=1S/C34H36N2/c1-3-11-27-29-13-7-9-17-33(29)35(31(27)15-5-1)23-25-19-21-26(22-20-25)24-36-32-16-6-2-4-12-28(32)30-14-8-10-18-34(30)36/h7-10,13-14,17-22H,1-6,11-12,15-16,23-24H2
InChIKeyBSLXQBLJOATMCG-UHFFFAOYSA-N
MW472.68 g/mol
LogP8.23
Rot. Bonds4

About 5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole

5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole (PubChem CID 71578979) has the molecular formula C34H36N2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole.

Molecular Properties

Compound Name5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
PubChem CID71578979
Molecular FormulaC34H36N2
Molecular Weight472.68 g/mol
Exact Mass472.29
IUPAC Name5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
SMILESc1ccc2c(c1)c1c(n2Cc2ccc(Cn3c4c(c5ccccc53)CCCCC4)cc2)CCCCC1
InChIInChI=1S/C34H36N2/c1-3-11-27-29-13-7-9-17-33(29)35(31(27)15-5-1)23-25-19-21-26(22-20-25)24-36-32-16-6-2-4-12-28(32)30-14-8-10-18-34(30)36/h7-10,13-14,17-22H,1-6,11-12,15-16,23-24H2
InChIKeyBSLXQBLJOATMCG-UHFFFAOYSA-N
XLogP8.23
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole?
The IUPAC name of 5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole (CID 71578979) is 5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole.
What is the SMILES notation for 5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole?
The canonical SMILES for 5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole is c1ccc2c(c1)c1c(n2Cc2ccc(Cn3c4c(c5ccccc53)CCCCC4)cc2)CCCCC1.
What is the InChIKey of 5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole?
The InChIKey is BSLXQBLJOATMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2/c1-3-11-27-29-13-7-9-17-33(29)35(31(27)15-5-1)23-25-19-21-26(22-20-25)24-36-32-16-6-2-4-12-28(32)30-14-8-10-18-34(30)36/h7-10,13-14,17-22H,1-6,11-12,15-16,23-24H2.
What are the key properties of 5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole?
5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole has a molecular weight of 472.68 g/mol, XLogP of 8.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-ylmethyl)phenyl]methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole is sourced from PubChem (CID 71578979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).