9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole

C62H59BrN2 — CID 177290011

IUPAC9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2ccc3ccc4cccc5ccc2c3c45)cc1Br
InChIInChI=1S/C62H59BrN2/c1-59(2,3)39-20-26-51-45(30-39)46-31-40(60(4,5)6)21-27-52(46)64(51)55-35-56(65-53-28-22-41(61(7,8)9)32-47(53)48-33-42(62(10,11)12)23-29-54(48)65)50(63)34-49(55)43-24-18-38-17-16-36-14-13-15-37-19-25-44(43)58(38)57(36)37/h13-35H,1-12H3
InChIKeySTXYUGBSEZPXEG-UHFFFAOYSA-N
MW912.07 g/mol
LogP18.40
Rot. Bonds3

About 9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole

9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole (PubChem CID 177290011) has the molecular formula C62H59BrN2 and a molecular weight of 912.07 g/mol. Its IUPAC name is 9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole.

Molecular Properties

Compound Name9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole
PubChem CID177290011
Molecular FormulaC62H59BrN2
Molecular Weight912.07 g/mol
Exact Mass910.39
IUPAC Name9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2ccc3ccc4cccc5ccc2c3c45)cc1Br
InChIInChI=1S/C62H59BrN2/c1-59(2,3)39-20-26-51-45(30-39)46-31-40(60(4,5)6)21-27-52(46)64(51)55-35-56(65-53-28-22-41(61(7,8)9)32-47(53)48-33-42(62(10,11)12)23-29-54(48)65)50(63)34-49(55)43-24-18-38-17-16-36-14-13-15-37-19-25-44(43)58(38)57(36)37/h13-35H,1-12H3
InChIKeySTXYUGBSEZPXEG-UHFFFAOYSA-N
XLogP18.40
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.07
LogP ≤ 518.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 87390184
1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 71414007
3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole
CID 143844259
11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole
CID 164534099
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845238
1,8-di(pyren-1-yl)pyrene
CID 58915622
1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475
N-[4-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-[4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415099
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415124
6-(3,6-ditert-butylcarbazol-9-yl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415567
1-pyren-4-ylpyrene
CID 71343129
6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine
CID 167415368

Frequently Asked Questions

What is the IUPAC name of 9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole?
The IUPAC name of 9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole (CID 177290011) is 9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole.
What is the SMILES notation for 9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole?
The canonical SMILES for 9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2ccc3ccc4cccc5ccc2c3c45)cc1Br.
What is the InChIKey of 9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole?
The InChIKey is STXYUGBSEZPXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H59BrN2/c1-59(2,3)39-20-26-51-45(30-39)46-31-40(60(4,5)6)21-27-52(46)64(51)55-35-56(65-53-28-22-41(61(7,8)9)32-47(53)48-33-42(62(10,11)12)23-29-54(48)65)50(63)34-49(55)43-24-18-38-17-16-36-14-13-15-37-19-25-44(43)58(38)57(36)37/h13-35H,1-12H3.
What are the key properties of 9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole?
9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole has a molecular weight of 912.07 g/mol, XLogP of 18.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole is sourced from PubChem (CID 177290011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).