3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole

C57H37N5O2 — CID 134249996

IUPAC3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ncc(-c3c4ccccc4cc4ccccc34)c3cccnc23)cc1
InChIInChI=1S/C57H37N5O2/c1-63-38-25-27-50-47(31-38)48-32-39(64-2)26-28-51(48)61(50)37-23-21-34(22-24-37)56-60-53-44-18-9-7-16-42(44)43-17-8-10-19-46(43)55(53)62(56)57-54-45(20-11-29-58-54)49(33-59-57)52-40-14-5-3-12-35(40)30-36-13-4-6-15-41(36)52/h3-33H,1-2H3
InChIKeyKJLPYNGKZIDVNR-UHFFFAOYSA-N
MW823.96 g/mol
LogP14.03
Rot. Bonds6

About 3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole

3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole (PubChem CID 134249996) has the molecular formula C57H37N5O2 and a molecular weight of 823.96 g/mol. Its IUPAC name is 3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole
PubChem CID134249996
Molecular FormulaC57H37N5O2
Molecular Weight823.96 g/mol
Exact Mass823.29
IUPAC Name3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ncc(-c3c4ccccc4cc4ccccc34)c3cccnc23)cc1
InChIInChI=1S/C57H37N5O2/c1-63-38-25-27-50-47(31-38)48-32-39(64-2)26-28-51(48)61(50)37-23-21-34(22-24-37)56-60-53-44-18-9-7-16-42(44)43-17-8-10-19-46(43)55(53)62(56)57-54-45(20-11-29-58-54)49(33-59-57)52-40-14-5-3-12-35(40)30-36-13-4-6-15-41(36)52/h3-33H,1-2H3
InChIKeyKJLPYNGKZIDVNR-UHFFFAOYSA-N
XLogP14.03
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.96
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole?
The IUPAC name of 3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole (CID 134249996) is 3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole.
What is the SMILES notation for 3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole?
The canonical SMILES for 3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ncc(-c3c4ccccc4cc4ccccc34)c3cccnc23)cc1.
What is the InChIKey of 3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole?
The InChIKey is KJLPYNGKZIDVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N5O2/c1-63-38-25-27-50-47(31-38)48-32-39(64-2)26-28-51(48)61(50)37-23-21-34(22-24-37)56-60-53-44-18-9-7-16-42(44)43-17-8-10-19-46(43)55(53)62(56)57-54-45(20-11-29-58-54)49(33-59-57)52-40-14-5-3-12-35(40)30-36-13-4-6-15-41(36)52/h3-33H,1-2H3.
What are the key properties of 3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole?
3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole has a molecular weight of 823.96 g/mol, XLogP of 14.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-anthracen-9-yl-1,7-naphthyridin-8-yl)-2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenanthro[9,10-d]imidazole is sourced from PubChem (CID 134249996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).