9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole

C48H34N4 — CID 58769463

IUPAC9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole
SMILESCc1cc(-n2c3ccccc3c3cc(-c4ccncc4)ccc32)ccc1-c1ccc(-n2c3ccccc3c3cc(-c4ccncc4)ccc32)cc1C
InChIInChI=1S/C48H34N4/c1-31-27-37(51-45-9-5-3-7-41(45)43-29-35(11-17-47(43)51)33-19-23-49-24-20-33)13-15-39(31)40-16-14-38(28-32(40)2)52-46-10-6-4-8-42(46)44-30-36(12-18-48(44)52)34-21-25-50-26-22-34/h3-30H,1-2H3
InChIKeyVDEWROQDOQFMBN-UHFFFAOYSA-N
MW666.83 g/mol
LogP12.29
Rot. Bonds5

About 9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole

9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole (PubChem CID 58769463) has the molecular formula C48H34N4 and a molecular weight of 666.83 g/mol. Its IUPAC name is 9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole.

Molecular Properties

Compound Name9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole
PubChem CID58769463
Molecular FormulaC48H34N4
Molecular Weight666.83 g/mol
Exact Mass666.28
IUPAC Name9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole
SMILESCc1cc(-n2c3ccccc3c3cc(-c4ccncc4)ccc32)ccc1-c1ccc(-n2c3ccccc3c3cc(-c4ccncc4)ccc32)cc1C
InChIInChI=1S/C48H34N4/c1-31-27-37(51-45-9-5-3-7-41(45)43-29-35(11-17-47(43)51)33-19-23-49-24-20-33)13-15-39(31)40-16-14-38(28-32(40)2)52-46-10-6-4-8-42(46)44-30-36(12-18-48(44)52)34-21-25-50-26-22-34/h3-30H,1-2H3
InChIKeyVDEWROQDOQFMBN-UHFFFAOYSA-N
XLogP12.29
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole?
The IUPAC name of 9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole (CID 58769463) is 9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole.
What is the SMILES notation for 9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole?
The canonical SMILES for 9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole is Cc1cc(-n2c3ccccc3c3cc(-c4ccncc4)ccc32)ccc1-c1ccc(-n2c3ccccc3c3cc(-c4ccncc4)ccc32)cc1C.
What is the InChIKey of 9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole?
The InChIKey is VDEWROQDOQFMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4/c1-31-27-37(51-45-9-5-3-7-41(45)43-29-35(11-17-47(43)51)33-19-23-49-24-20-33)13-15-39(31)40-16-14-38(28-32(40)2)52-46-10-6-4-8-42(46)44-30-36(12-18-48(44)52)34-21-25-50-26-22-34/h3-30H,1-2H3.
What are the key properties of 9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole?
9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole has a molecular weight of 666.83 g/mol, XLogP of 12.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-methyl-4-[2-methyl-4-(3-pyridin-4-ylcarbazol-9-yl)phenyl]phenyl]-3-pyridin-4-ylcarbazole is sourced from PubChem (CID 58769463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).