9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole

C41H43N — CID 102430015

IUPAC9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole
SMILESCCCCC#CC(c1ccc(C)cc1)c1ccc2c(c1)c1cc(C(C#CCCCC)c3ccc(C)cc3)ccc1n2C
InChIInChI=1S/C41H43N/c1-6-8-10-12-14-36(32-20-16-30(3)17-21-32)34-24-26-40-38(28-34)39-29-35(25-27-41(39)42(40)5)37(15-13-11-9-7-2)33-22-18-31(4)19-23-33/h16-29,36-37H,6-11H2,1-5H3
InChIKeyKLVDEPQGBWZPRA-UHFFFAOYSA-N
MW549.80 g/mol
LogP10.60
Rot. Bonds8

About 9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole

9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole (PubChem CID 102430015) has the molecular formula C41H43N and a molecular weight of 549.80 g/mol. Its IUPAC name is 9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole.

Molecular Properties

Compound Name9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole
PubChem CID102430015
Molecular FormulaC41H43N
Molecular Weight549.80 g/mol
Exact Mass549.34
IUPAC Name9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole
SMILESCCCCC#CC(c1ccc(C)cc1)c1ccc2c(c1)c1cc(C(C#CCCCC)c3ccc(C)cc3)ccc1n2C
InChIInChI=1S/C41H43N/c1-6-8-10-12-14-36(32-20-16-30(3)17-21-32)34-24-26-40-38(28-34)39-29-35(25-27-41(39)42(40)5)37(15-13-11-9-7-2)33-22-18-31(4)19-23-33/h16-29,36-37H,6-11H2,1-5H3
InChIKeyKLVDEPQGBWZPRA-UHFFFAOYSA-N
XLogP10.60
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.80
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole?
The IUPAC name of 9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole (CID 102430015) is 9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole.
What is the SMILES notation for 9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole?
The canonical SMILES for 9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole is CCCCC#CC(c1ccc(C)cc1)c1ccc2c(c1)c1cc(C(C#CCCCC)c3ccc(C)cc3)ccc1n2C.
What is the InChIKey of 9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole?
The InChIKey is KLVDEPQGBWZPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N/c1-6-8-10-12-14-36(32-20-16-30(3)17-21-32)34-24-26-40-38(28-34)39-29-35(25-27-41(39)42(40)5)37(15-13-11-9-7-2)33-22-18-31(4)19-23-33/h16-29,36-37H,6-11H2,1-5H3.
What are the key properties of 9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole?
9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole has a molecular weight of 549.80 g/mol, XLogP of 10.60, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3,6-bis[1-(4-methylphenyl)hept-2-ynyl]carbazole is sourced from PubChem (CID 102430015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).