N-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine

C27H26N2 — CID 144549145

IUPACN-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine
SMILESC=C(/C=C\C=C/C)c1cc2c3ccccc3n(C)c2cc1NC1=CC=CCC=C1
InChIInChI=1S/C27H26N2/c1-4-5-8-13-20(2)23-18-24-22-16-11-12-17-26(22)29(3)27(24)19-25(23)28-21-14-9-6-7-10-15-21/h4-6,8-19,28H,2,7H2,1,3H3/b5-4-,13-8-
InChIKeyKTMKBHXRNGXNMQ-NSMXULMMSA-N
MW378.52 g/mol
LogP7.29
Rot. Bonds5

About N-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine

N-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine (PubChem CID 144549145) has the molecular formula C27H26N2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine.

Molecular Properties

Compound NameN-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine
PubChem CID144549145
Molecular FormulaC27H26N2
Molecular Weight378.52 g/mol
Exact Mass378.21
IUPAC NameN-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine
SMILESC=C(/C=C\C=C/C)c1cc2c3ccccc3n(C)c2cc1NC1=CC=CCC=C1
InChIInChI=1S/C27H26N2/c1-4-5-8-13-20(2)23-18-24-22-16-11-12-17-26(22)29(3)27(24)19-25(23)28-21-14-9-6-7-10-15-21/h4-6,8-19,28H,2,7H2,1,3H3/b5-4-,13-8-
InChIKeyKTMKBHXRNGXNMQ-NSMXULMMSA-N
XLogP7.29
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine?
The IUPAC name of N-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine (CID 144549145) is N-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine.
What is the SMILES notation for N-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine?
The canonical SMILES for N-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine is C=C(/C=C\C=C/C)c1cc2c3ccccc3n(C)c2cc1NC1=CC=CCC=C1.
What is the InChIKey of N-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine?
The InChIKey is KTMKBHXRNGXNMQ-NSMXULMMSA-N. The full InChI is InChI=1S/C27H26N2/c1-4-5-8-13-20(2)23-18-24-22-16-11-12-17-26(22)29(3)27(24)19-25(23)28-21-14-9-6-7-10-15-21/h4-6,8-19,28H,2,7H2,1,3H3/b5-4-,13-8-.
What are the key properties of N-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine?
N-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine has a molecular weight of 378.52 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohepta-1,3,6-trien-1-yl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-methylcarbazol-2-amine is sourced from PubChem (CID 144549145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).