3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole

C64H49N3 — CID 163918330

IUPAC3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole
SMILESCC(C)(C)c1ccc(-c2c3ccccc3c(-c3ccnc(-c4cc5c6ccc(C7=CC=CCC7)cc6n(-c6ccc7c(c6)c6c(c8ccccc87)CCC=C6)c5cn4)c3)c3ccccc23)cc1
InChIInChI=1S/C64H49N3/c1-64(2,3)44-28-25-41(26-29-44)62-52-21-11-13-23-54(52)63(55-24-14-12-22-53(55)62)43-33-34-65-58(35-43)59-38-57-51-31-27-42(40-15-5-4-6-16-40)36-60(51)67(61(57)39-66-59)45-30-32-50-48-19-8-7-17-46(48)47-18-9-10-20-49(47)56(50)37-45/h4-5,7-8,10-15,17,19-39H,6,9,16,18H2,1-3H3
InChIKeyQYFRQSNIVGECAG-UHFFFAOYSA-N
MW860.12 g/mol
LogP17.18
Rot. Bonds5

About 3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole

3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole (PubChem CID 163918330) has the molecular formula C64H49N3 and a molecular weight of 860.12 g/mol. Its IUPAC name is 3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole
PubChem CID163918330
Molecular FormulaC64H49N3
Molecular Weight860.12 g/mol
Exact Mass859.39
IUPAC Name3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole
SMILESCC(C)(C)c1ccc(-c2c3ccccc3c(-c3ccnc(-c4cc5c6ccc(C7=CC=CCC7)cc6n(-c6ccc7c(c6)c6c(c8ccccc87)CCC=C6)c5cn4)c3)c3ccccc23)cc1
InChIInChI=1S/C64H49N3/c1-64(2,3)44-28-25-41(26-29-44)62-52-21-11-13-23-54(52)63(55-24-14-12-22-53(55)62)43-33-34-65-58(35-43)59-38-57-51-31-27-42(40-15-5-4-6-16-40)36-60(51)67(61(57)39-66-59)45-30-32-50-48-19-8-7-17-46(48)47-18-9-10-20-49(47)56(50)37-45/h4-5,7-8,10-15,17,19-39H,6,9,16,18H2,1-3H3
InChIKeyQYFRQSNIVGECAG-UHFFFAOYSA-N
XLogP17.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.12
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole with MolForge

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Related Compounds

3-[9-(5,6-dihydrotriphenylen-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 146258565
3-(5,6-dihydrotriphenylen-2-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 139540581
9-[4-(5,6-dihydrotriphenylen-2-yl)phenyl]carbazole
CID 139337053
9-[6-(1,2-dihydrocarbazol-9-yl)-9,10-diphenylanthracen-2-yl]carbazole
CID 89110822
9-(5,6-dihydrotriphenylen-2-yl)-3-[4-methyl-3-(2-methylphenyl)phenyl]carbazole
CID 166969507
9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole
CID 59220991
32,32-dimethyl-23-(9-phenylcarbazol-3-yl)-23,27-diazaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.024,29]dotriaconta-1(18),2,4(9),5,10,12,14,16,19(31),20,22(30),24(29),25,27-tetradecaene
CID 163471500
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole
CID 166860030
9-phenyl-2-(9-triphenylen-2-yl-5,6-dihydrocarbazol-3-yl)carbazole
CID 163694127
9-phenyl-6-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole
CID 88932452
2-(3-carbazol-9-ylcarbazol-9-yl)-9-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)carbazole
CID 170375447

Frequently Asked Questions

What is the IUPAC name of 3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole?
The IUPAC name of 3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole (CID 163918330) is 3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole.
What is the SMILES notation for 3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole?
The canonical SMILES for 3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole is CC(C)(C)c1ccc(-c2c3ccccc3c(-c3ccnc(-c4cc5c6ccc(C7=CC=CCC7)cc6n(-c6ccc7c(c6)c6c(c8ccccc87)CCC=C6)c5cn4)c3)c3ccccc23)cc1.
What is the InChIKey of 3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole?
The InChIKey is QYFRQSNIVGECAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H49N3/c1-64(2,3)44-28-25-41(26-29-44)62-52-21-11-13-23-54(52)63(55-24-14-12-22-53(55)62)43-33-34-65-58(35-43)59-38-57-51-31-27-42(40-15-5-4-6-16-40)36-60(51)67(61(57)39-66-59)45-30-32-50-48-19-8-7-17-46(48)47-18-9-10-20-49(47)56(50)37-45/h4-5,7-8,10-15,17,19-39H,6,9,16,18H2,1-3H3.
What are the key properties of 3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole?
3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole has a molecular weight of 860.12 g/mol, XLogP of 17.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole is sourced from PubChem (CID 163918330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).