3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine

C58H37N3 — CID 129075893

IUPAC3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine
SMILESC1=CC2c3ccccc3N(c3ccc(-c4ccc(-c5ccc(-c6cnc7c8ccccc8c8ccccc8c7n6)c6ccccc56)c5ccccc45)c4ccccc34)C2C=C1
InChIInChI=1S/C58H37N3/c1-2-16-37-36(15-1)43(29-30-44(37)46-33-34-56(48-22-8-5-19-40(46)48)61-54-27-13-11-23-49(54)50-24-12-14-28-55(50)61)45-31-32-47(39-18-4-3-17-38(39)45)53-35-59-57-51-25-9-6-20-41(51)42-21-7-10-26-52(42)58(57)60-53/h1-35,49,54H
InChIKeyYAEWKEDMZYSDPG-UHFFFAOYSA-N
MW775.96 g/mol
LogP15.13
Rot. Bonds4

About 3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine

3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129075893) has the molecular formula C58H37N3 and a molecular weight of 775.96 g/mol. Its IUPAC name is 3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine
PubChem CID129075893
Molecular FormulaC58H37N3
Molecular Weight775.96 g/mol
Exact Mass775.30
IUPAC Name3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine
SMILESC1=CC2c3ccccc3N(c3ccc(-c4ccc(-c5ccc(-c6cnc7c8ccccc8c8ccccc8c7n6)c6ccccc56)c5ccccc45)c4ccccc34)C2C=C1
InChIInChI=1S/C58H37N3/c1-2-16-37-36(15-1)43(29-30-44(37)46-33-34-56(48-22-8-5-19-40(46)48)61-54-27-13-11-23-49(54)50-24-12-14-28-55(50)61)45-31-32-47(39-18-4-3-17-38(39)45)53-35-59-57-51-25-9-6-20-41(51)42-21-7-10-26-52(42)58(57)60-53/h1-35,49,54H
InChIKeyYAEWKEDMZYSDPG-UHFFFAOYSA-N
XLogP15.13
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.96
LogP ≤ 515.13
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

7,10-diphenyl-3-[4-[3-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129075632
6-[3-[4-[7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129075493
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
3-[5-(5a,9a-dihydrodibenzofuran-2-yl)naphthalen-1-yl]phenanthro[9,10-b]pyrazine
CID 88905849
9-(4-triphenylen-2-ylphenyl)-4a,9a-dihydrocarbazole
CID 118490775
3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 123198771
3-[2,6-di(carbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89475591
9-(4-methylphenyl)-4a,9a-dihydrocarbazole
CID 70834076
3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine
CID 129063289
3-[2-(3,6-dimethylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410384
9-[2-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 176623205
9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-yl-2,4,6-trimethylphenyl]carbazole
CID 129145906

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine (CID 129075893) is 3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine is C1=CC2c3ccccc3N(c3ccc(-c4ccc(-c5ccc(-c6cnc7c8ccccc8c8ccccc8c7n6)c6ccccc56)c5ccccc45)c4ccccc34)C2C=C1.
What is the InChIKey of 3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine?
The InChIKey is YAEWKEDMZYSDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3/c1-2-16-37-36(15-1)43(29-30-44(37)46-33-34-56(48-22-8-5-19-40(46)48)61-54-27-13-11-23-49(54)50-24-12-14-28-55(50)61)45-31-32-47(39-18-4-3-17-38(39)45)53-35-59-57-51-25-9-6-20-41(51)42-21-7-10-26-52(42)58(57)60-53/h1-35,49,54H.
What are the key properties of 3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine?
3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 775.96 g/mol, XLogP of 15.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129075893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).