9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine

C38H42N4 — CID 88960279

IUPAC9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine
SMILESCN1C2=CC(NC3=CC=C(C4=CC=CC(NC5=CC=C6C7=CC=CCC7N(C)C6C5)C4)CC3)CC=C2C2CC=CC=C21
InChIInChI=1S/C38H42N4/c1-41-35-12-5-3-10-31(35)33-20-18-29(23-37(33)41)39-27-16-14-25(15-17-27)26-8-7-9-28(22-26)40-30-19-21-34-32-11-4-6-13-36(32)42(2)38(34)24-30/h3-9,11-12,14,16,19-21,23,28-29,31,36,38-40H,10,13,15,17-18,22,24H2,1-2H3
InChIKeyZAKZMJWZDSUENX-UHFFFAOYSA-N
MW554.78 g/mol
LogP6.80
Rot. Bonds5

About 9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine

9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine (PubChem CID 88960279) has the molecular formula C38H42N4 and a molecular weight of 554.78 g/mol. Its IUPAC name is 9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine.

Molecular Properties

Compound Name9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine
PubChem CID88960279
Molecular FormulaC38H42N4
Molecular Weight554.78 g/mol
Exact Mass554.34
IUPAC Name9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine
SMILESCN1C2=CC(NC3=CC=C(C4=CC=CC(NC5=CC=C6C7=CC=CCC7N(C)C6C5)C4)CC3)CC=C2C2CC=CC=C21
InChIInChI=1S/C38H42N4/c1-41-35-12-5-3-10-31(35)33-20-18-29(23-37(33)41)39-27-16-14-25(15-17-27)26-8-7-9-28(22-26)40-30-19-21-34-32-11-4-6-13-36(32)42(2)38(34)24-30/h3-9,11-12,14,16,19-21,23,28-29,31,36,38-40H,10,13,15,17-18,22,24H2,1-2H3
InChIKeyZAKZMJWZDSUENX-UHFFFAOYSA-N
XLogP6.80
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine?
The IUPAC name of 9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine (CID 88960279) is 9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine.
What is the SMILES notation for 9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine?
The canonical SMILES for 9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine is CN1C2=CC(NC3=CC=C(C4=CC=CC(NC5=CC=C6C7=CC=CCC7N(C)C6C5)C4)CC3)CC=C2C2CC=CC=C21.
What is the InChIKey of 9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine?
The InChIKey is ZAKZMJWZDSUENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4/c1-41-35-12-5-3-10-31(35)33-20-18-29(23-37(33)41)39-27-16-14-25(15-17-27)26-8-7-9-28(22-26)40-30-19-21-34-32-11-4-6-13-36(32)42(2)38(34)24-30/h3-9,11-12,14,16,19-21,23,28-29,31,36,38-40H,10,13,15,17-18,22,24H2,1-2H3.
What are the key properties of 9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine?
9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine has a molecular weight of 554.78 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-[4-[5-[(9-methyl-1,8,8a,9a-tetrahydrocarbazol-2-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2,3,4b,5-tetrahydrocarbazol-2-amine is sourced from PubChem (CID 88960279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).