3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole

C59H42N2 — CID 88886590

IUPAC3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole
SMILESCC(C)(C)c1cccc(-c2cnc3c(c2)c2cc(-c4c5ccccc5c(-c5cc6ccccc6c6ccccc56)c5ccccc45)ccc2n3-c2ccc3ccccc3c2)c1
InChIInChI=1S/C59H42N2/c1-59(2,3)43-19-14-18-38(31-43)42-35-54-52-34-41(28-30-55(52)61(58(54)60-36-42)44-29-27-37-15-4-5-16-39(37)32-44)56-48-23-10-12-25-50(48)57(51-26-13-11-24-49(51)56)53-33-40-17-6-7-20-45(40)46-21-8-9-22-47(46)53/h4-36H,1-3H3
InChIKeyLLTYMAAUMQBLTD-UHFFFAOYSA-N
MW779.00 g/mol
LogP16.24
Rot. Bonds4

About 3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole

3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole (PubChem CID 88886590) has the molecular formula C59H42N2 and a molecular weight of 779.00 g/mol. Its IUPAC name is 3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole.

Molecular Properties

Compound Name3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole
PubChem CID88886590
Molecular FormulaC59H42N2
Molecular Weight779.00 g/mol
Exact Mass778.33
IUPAC Name3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole
SMILESCC(C)(C)c1cccc(-c2cnc3c(c2)c2cc(-c4c5ccccc5c(-c5cc6ccccc6c6ccccc56)c5ccccc45)ccc2n3-c2ccc3ccccc3c2)c1
InChIInChI=1S/C59H42N2/c1-59(2,3)43-19-14-18-38(31-43)42-35-54-52-34-41(28-30-55(52)61(58(54)60-36-42)44-29-27-37-15-4-5-16-39(37)32-44)56-48-23-10-12-25-50(48)57(51-26-13-11-24-49(51)56)53-33-40-17-6-7-20-45(40)46-21-8-9-22-47(46)53/h4-36H,1-3H3
InChIKeyLLTYMAAUMQBLTD-UHFFFAOYSA-N
XLogP16.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

3-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)pyrido[2,3-b]indole;3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)pyrido[2,3-b]indole;9-phenyl-3-(9-phenylcarbazol-3-yl)pyrido[2,3-b]indole
CID 162059375
9-(3-tert-butylphenyl)-10-[8-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene
CID 144837312
3,6-ditert-butyl-9-[4-(2-tert-butyl-10-naphthalen-1-ylanthracen-9-yl)phenyl]carbazole
CID 163845433
9-[4-(2-tert-butyl-10-phenylanthracen-9-yl)phenyl]-3-naphthalen-2-ylcarbazole;3-naphthalen-1-yl-9-[4-(2,3,6,7-tetramethyl-10-phenylanthracen-9-yl)phenyl]carbazole;3-naphthalen-2-yl-9-[4-(2,3,6,7-tetramethyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 161107291
9-[3-[2-tert-butyl-10-(4-methylphenyl)anthracen-9-yl]phenyl]carbazole;9-[3-(2-tert-butyl-10-naphthalen-2-ylanthracen-9-yl)phenyl]carbazole;9-[3-(3-tert-butyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 161317938
3,6-dinaphthalen-2-yl-9-phenanthren-2-ylcarbazole
CID 177074724
9-(4-tert-butylphenyl)-10-phenanthren-9-ylanthracene
CID 59592442
9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-(9-phenylcarbazol-3-yl)pyrido[2,3-b]indole
CID 118587604
9-naphthalen-2-yl-3-(4-phenanthren-2-ylphenyl)-6-phenylcarbazole
CID 177074696
9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole
CID 59220991
8-[6-(3-tert-butyl-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-5-phenylpyrido[4,3-b]indole
CID 88886632
2-(9,10-diphenylanthracen-2-yl)-5-naphthalen-2-ylphenanthridin-6-one
CID 134576288

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole?
The IUPAC name of 3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole (CID 88886590) is 3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole.
What is the SMILES notation for 3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole?
The canonical SMILES for 3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole is CC(C)(C)c1cccc(-c2cnc3c(c2)c2cc(-c4c5ccccc5c(-c5cc6ccccc6c6ccccc56)c5ccccc45)ccc2n3-c2ccc3ccccc3c2)c1.
What is the InChIKey of 3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole?
The InChIKey is LLTYMAAUMQBLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N2/c1-59(2,3)43-19-14-18-38(31-43)42-35-54-52-34-41(28-30-55(52)61(58(54)60-36-42)44-29-27-37-15-4-5-16-39(37)32-44)56-48-23-10-12-25-50(48)57(51-26-13-11-24-49(51)56)53-33-40-17-6-7-20-45(40)46-21-8-9-22-47(46)53/h4-36H,1-3H3.
What are the key properties of 3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole?
3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole has a molecular weight of 779.00 g/mol, XLogP of 16.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenyl)-9-naphthalen-2-yl-6-(10-phenanthren-9-ylanthracen-9-yl)pyrido[2,3-b]indole is sourced from PubChem (CID 88886590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).