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

C45H35N — CID 102430010

IUPAC9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole
SMILESCc1ccc(C(C#Cc2ccccc2)c2ccc3c(c2)c2cc(C(C#Cc4ccccc4)c4ccc(C)cc4)ccc2n3C)cc1
InChIInChI=1S/C45H35N/c1-32-14-20-36(21-15-32)40(26-18-34-10-6-4-7-11-34)38-24-28-44-42(30-38)43-31-39(25-29-45(43)46(44)3)41(37-22-16-33(2)17-23-37)27-19-35-12-8-5-9-13-35/h4-17,20-25,28-31,40-41H,1-3H3
InChIKeyKHXDAJRKHLDYGP-UHFFFAOYSA-N
MW589.78 g/mol
LogP10.32
Rot. Bonds4

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

9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole (PubChem CID 102430010) has the molecular formula C45H35N and a molecular weight of 589.78 g/mol. Its IUPAC name is 9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole.

Molecular Properties

Compound Name9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole
PubChem CID102430010
Molecular FormulaC45H35N
Molecular Weight589.78 g/mol
Exact Mass589.28
IUPAC Name9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole
SMILESCc1ccc(C(C#Cc2ccccc2)c2ccc3c(c2)c2cc(C(C#Cc4ccccc4)c4ccc(C)cc4)ccc2n3C)cc1
InChIInChI=1S/C45H35N/c1-32-14-20-36(21-15-32)40(26-18-34-10-6-4-7-11-34)38-24-28-44-42(30-38)43-31-39(25-29-45(43)46(44)3)41(37-22-16-33(2)17-23-37)27-19-35-12-8-5-9-13-35/h4-17,20-25,28-31,40-41H,1-3H3
InChIKeyKHXDAJRKHLDYGP-UHFFFAOYSA-N
XLogP10.32
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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)-3-phenylprop-2-ynyl]carbazole?
The IUPAC name of 9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole (CID 102430010) is 9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole.
What is the SMILES notation for 9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole?
The canonical SMILES for 9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole is Cc1ccc(C(C#Cc2ccccc2)c2ccc3c(c2)c2cc(C(C#Cc4ccccc4)c4ccc(C)cc4)ccc2n3C)cc1.
What is the InChIKey of 9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole?
The InChIKey is KHXDAJRKHLDYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N/c1-32-14-20-36(21-15-32)40(26-18-34-10-6-4-7-11-34)38-24-28-44-42(30-38)43-31-39(25-29-45(43)46(44)3)41(37-22-16-33(2)17-23-37)27-19-35-12-8-5-9-13-35/h4-17,20-25,28-31,40-41H,1-3H3.
What are the key properties of 9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole?
9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole has a molecular weight of 589.78 g/mol, XLogP of 10.32, 4 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)-3-phenylprop-2-ynyl]carbazole is sourced from PubChem (CID 102430010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).