8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole

C55H40N4 — CID 88886649

IUPAC8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole
SMILESCC(C)(C)c1cc(-c2cccc(-c3ccc4c(c3)c3cnccc3n4-c3ccccc3)n2)nc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1
InChIInChI=1S/C55H40N4/c1-55(2,3)39-32-49(48-23-13-22-47(57-48)37-26-27-51-45(31-37)46-34-56-29-28-52(46)59(51)40-16-5-4-6-17-40)58-50(33-39)54-43-20-11-9-18-41(43)53(42-19-10-12-21-44(42)54)38-25-24-35-14-7-8-15-36(35)30-38/h4-34H,1-3H3
InChIKeyLXHRWSHTCIMZMR-UHFFFAOYSA-N
MW756.95 g/mol
LogP14.39
Rot. Bonds5

About 8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole

8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole (PubChem CID 88886649) has the molecular formula C55H40N4 and a molecular weight of 756.95 g/mol. Its IUPAC name is 8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole.

Molecular Properties

Compound Name8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole
PubChem CID88886649
Molecular FormulaC55H40N4
Molecular Weight756.95 g/mol
Exact Mass756.33
IUPAC Name8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole
SMILESCC(C)(C)c1cc(-c2cccc(-c3ccc4c(c3)c3cnccc3n4-c3ccccc3)n2)nc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1
InChIInChI=1S/C55H40N4/c1-55(2,3)39-32-49(48-23-13-22-47(57-48)37-26-27-51-45(31-37)46-34-56-29-28-52(46)59(51)40-16-5-4-6-17-40)58-50(33-39)54-43-20-11-9-18-41(43)53(42-19-10-12-21-44(42)54)38-25-24-35-14-7-8-15-36(35)30-38/h4-34H,1-3H3
InChIKeyLXHRWSHTCIMZMR-UHFFFAOYSA-N
XLogP14.39
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[6-(3-tert-butyl-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-5-phenylpyrido[4,3-b]indole
CID 88886632
8-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole
CID 121277490
8-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole
CID 118968803
8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole
CID 118968771
3,6-bis(6-naphthalen-2-yl-2-pyridinyl)-9-phenylcarbazole
CID 163724043
5-phenyl-8-[6-phenyl-2-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]pyrimidin-4-yl]pyrido[4,3-b]indole
CID 118968748
methanol;8-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-5-phenylpyrido[4,3-b]indole
CID 159089156
8-[6-(3-methyl-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-5-phenylpyrido[4,3-b]indole
CID 146427804
5-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]pyrido[4,3-b]indole
CID 58202927
5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole
CID 118604238
8-(9,10-diphenylanthracen-2-yl)-5-phenylpyrido[4,3-b]indole
CID 88879814
8-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole;5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole
CID 161187097

Frequently Asked Questions

What is the IUPAC name of 8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole?
The IUPAC name of 8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole (CID 88886649) is 8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole.
What is the SMILES notation for 8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole?
The canonical SMILES for 8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole is CC(C)(C)c1cc(-c2cccc(-c3ccc4c(c3)c3cnccc3n4-c3ccccc3)n2)nc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1.
What is the InChIKey of 8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole?
The InChIKey is LXHRWSHTCIMZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N4/c1-55(2,3)39-32-49(48-23-13-22-47(57-48)37-26-27-51-45(31-37)46-34-56-29-28-52(46)59(51)40-16-5-4-6-17-40)58-50(33-39)54-43-20-11-9-18-41(43)53(42-19-10-12-21-44(42)54)38-25-24-35-14-7-8-15-36(35)30-38/h4-34H,1-3H3.
What are the key properties of 8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole?
8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole has a molecular weight of 756.95 g/mol, XLogP of 14.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[4-tert-butyl-6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-2-pyridinyl]-5-phenylpyrido[4,3-b]indole is sourced from PubChem (CID 88886649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).