3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine

C41H29N3 — CID 123775676

IUPAC3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine
SMILESCC1C=C(c2cnc3c4ccccc4c4ccccc4c3n2)C=CC1n1c2ccccc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C41H29N3/c1-26-23-29(36-25-42-40-33-16-7-5-13-30(33)31-14-6-8-17-34(31)41(40)43-36)20-21-37(26)44-38-18-10-9-15-32(38)35-24-28(19-22-39(35)44)27-11-3-2-4-12-27/h2-26,37H,1H3
InChIKeyYCJVGBJOHYKYGD-UHFFFAOYSA-N
MW563.70 g/mol
LogP10.54
Rot. Bonds3

About 3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine

3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine (PubChem CID 123775676) has the molecular formula C41H29N3 and a molecular weight of 563.70 g/mol. Its IUPAC name is 3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine
PubChem CID123775676
Molecular FormulaC41H29N3
Molecular Weight563.70 g/mol
Exact Mass563.24
IUPAC Name3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine
SMILESCC1C=C(c2cnc3c4ccccc4c4ccccc4c3n2)C=CC1n1c2ccccc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C41H29N3/c1-26-23-29(36-25-42-40-33-16-7-5-13-30(33)31-14-6-8-17-34(31)41(40)43-36)20-21-37(26)44-38-18-10-9-15-32(38)35-24-28(19-22-39(35)44)27-11-3-2-4-12-27/h2-26,37H,1H3
InChIKeyYCJVGBJOHYKYGD-UHFFFAOYSA-N
XLogP10.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063888
3-[3-[3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064112
3-[4-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063891
3-[3-[3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064106
3-[3-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 159743205
3-[2-(3,6-dimethylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine;3-[2-(3-methylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine;3-[2-(3-phenylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 161064637
3-[3-[6-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063863
6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 118682663
3-[3-[5-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063733
3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 160635816
3-[3-[3-[3-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063802
3-[3-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063944

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine (CID 123775676) is 3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine is CC1C=C(c2cnc3c4ccccc4c4ccccc4c3n2)C=CC1n1c2ccccc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine?
The InChIKey is YCJVGBJOHYKYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3/c1-26-23-29(36-25-42-40-33-16-7-5-13-30(33)31-14-6-8-17-34(31)41(40)43-36)20-21-37(26)44-38-18-10-9-15-32(38)35-24-28(19-22-39(35)44)27-11-3-2-4-12-27/h2-26,37H,1H3.
What are the key properties of 3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine?
3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 563.70 g/mol, XLogP of 10.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(3-phenylcarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 123775676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).