3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole

C52H37N — CID 143844259

IUPAC3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole
SMILESCC(C)(C)c1ccc2c(-c3ccc4ccc5cccc6ccc3c4c56)c3ccccc3c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2c1
InChIInChI=1S/C52H37N/c1-52(2,3)36-25-28-43-45(31-36)49(35-24-29-47-44(30-35)38-16-9-10-19-46(38)53(47)37-14-5-4-6-15-37)39-17-7-8-18-40(39)51(43)42-27-23-34-21-20-32-12-11-13-33-22-26-41(42)50(34)48(32)33/h4-31H,1-3H3
InChIKeyOPWBHQUYKKPBHQ-UHFFFAOYSA-N
MW675.88 g/mol
LogP14.62
Rot. Bonds3

About 3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole

3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole (PubChem CID 143844259) has the molecular formula C52H37N and a molecular weight of 675.88 g/mol. Its IUPAC name is 3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole.

Molecular Properties

Compound Name3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole
PubChem CID143844259
Molecular FormulaC52H37N
Molecular Weight675.88 g/mol
Exact Mass675.29
IUPAC Name3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole
SMILESCC(C)(C)c1ccc2c(-c3ccc4ccc5cccc6ccc3c4c56)c3ccccc3c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2c1
InChIInChI=1S/C52H37N/c1-52(2,3)36-25-28-43-45(31-36)49(35-24-29-47-44(30-35)38-16-9-10-19-46(38)53(47)37-14-5-4-6-15-37)39-17-7-8-18-40(39)51(43)42-27-23-34-21-20-32-12-11-13-33-22-26-41(42)50(34)48(32)33/h4-31H,1-3H3
InChIKeyOPWBHQUYKKPBHQ-UHFFFAOYSA-N
XLogP14.62
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.88
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475
1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 71414007
3,6-ditert-butyl-9-[4-(2-tert-butyl-10-naphthalen-1-ylanthracen-9-yl)phenyl]carbazole
CID 163845433
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
9-[4-(2-tert-butyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 58991757
9-[3-[3-tert-butyl-10-(4-methylphenyl)anthracen-9-yl]phenyl]carbazole
CID 58991842
3-tert-butyl-6-[4-[4-(2,6-ditert-butyl-10-phenylanthracen-9-yl)phenyl]phenyl]-9-phenylcarbazole;3-tert-butyl-6-[4-[4-[2,6-ditert-butyl-10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]phenyl]-9-phenylcarbazole
CID 161415057
9-[4-[2-tert-butyl-10-(4-methylphenyl)anthracen-9-yl]phenyl]carbazole
CID 58991829
N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 87401325
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-[4-[3-tert-butyl-10-(4-methylphenyl)anthracen-9-yl]phenyl]-3-phenylcarbazole;9-[4-(10-phenylanthracen-9-yl)phenyl]-3-(2-phenylphenyl)carbazole
CID 162176343
6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline
CID 141395548

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole?
The IUPAC name of 3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole (CID 143844259) is 3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole.
What is the SMILES notation for 3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole?
The canonical SMILES for 3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole is CC(C)(C)c1ccc2c(-c3ccc4ccc5cccc6ccc3c4c56)c3ccccc3c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2c1.
What is the InChIKey of 3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole?
The InChIKey is OPWBHQUYKKPBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N/c1-52(2,3)36-25-28-43-45(31-36)49(35-24-29-47-44(30-35)38-16-9-10-19-46(38)53(47)37-14-5-4-6-15-37)39-17-7-8-18-40(39)51(43)42-27-23-34-21-20-32-12-11-13-33-22-26-41(42)50(34)48(32)33/h4-31H,1-3H3.
What are the key properties of 3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole?
3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole has a molecular weight of 675.88 g/mol, XLogP of 14.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole is sourced from PubChem (CID 143844259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).