3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole

C62H47N — CID 139341370

IUPAC3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole
SMILESCC(C)(C)c1ccc2ccc3c(-c4ccc5c6cc7cccc(-c8ccc9ccc%10c(C(C)(C)C)ccc%11ccc8c9c%11%10)c7cc6n(-c6ccccc6)c5c4)ccc4ccc1c2c43
InChIInChI=1S/C62H47N/c1-61(2,3)53-31-22-38-17-27-47-43(24-15-36-19-29-49(53)59(38)57(36)47)41-21-26-46-52-33-40-11-10-14-44(51(40)35-56(52)63(55(46)34-41)42-12-8-7-9-13-42)45-25-16-37-20-30-50-54(62(4,5)6)32-23-39-18-28-48(45)58(37)60(39)50/h7-35H,1-6H3
InChIKeyJKUPYUZSNOAXLD-UHFFFAOYSA-N
MW806.07 g/mol
LogP17.66
Rot. Bonds3

About 3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole

3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole (PubChem CID 139341370) has the molecular formula C62H47N and a molecular weight of 806.07 g/mol. Its IUPAC name is 3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole.

Molecular Properties

Compound Name3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole
PubChem CID139341370
Molecular FormulaC62H47N
Molecular Weight806.07 g/mol
Exact Mass805.37
IUPAC Name3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole
SMILESCC(C)(C)c1ccc2ccc3c(-c4ccc5c6cc7cccc(-c8ccc9ccc%10c(C(C)(C)C)ccc%11ccc8c9c%11%10)c7cc6n(-c6ccccc6)c5c4)ccc4ccc1c2c43
InChIInChI=1S/C62H47N/c1-61(2,3)53-31-22-38-17-27-47-43(24-15-36-19-29-49(53)59(38)57(36)47)41-21-26-46-52-33-40-11-10-14-44(51(40)35-56(52)63(55(46)34-41)42-12-8-7-9-13-42)45-25-16-37-20-30-50-54(62(4,5)6)32-23-39-18-28-48(45)58(37)60(39)50/h7-35H,1-6H3
InChIKeyJKUPYUZSNOAXLD-UHFFFAOYSA-N
XLogP17.66
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.07
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,9-bis(7-tert-butylpyren-2-yl)-11-phenylbenzo[a]carbazole;4,9-bis(6-tert-butylpyren-1-yl)-11-phenylbenzo[a]carbazole;4,9-bis(7-tert-butylpyren-2-yl)-11-phenylbenzo[a]carbazole;3,7-bis(7-tert-butylpyren-2-yl)-5-phenylbenzo[b]carbazole;3,9-bis(7-methylpyren-2-yl)-11-phenylbenzo[a]carbazole;11-phenyl-3,9-bis(6-phenylpyren-1-yl)benzo[a]carbazole
CID 158865758
9-phenyl-2-[6-(9-phenylcarbazol-2-yl)pyren-1-yl]carbazole
CID 139341260
2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole
CID 59736368
5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole
CID 170039205
15-phenyl-8-[4-(9-phenylcarbazol-2-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,16(25),17,19,21,23-dodecaene
CID 164740406
9-[3-[3,8-bis(3-carbazol-9-ylphenyl)pyren-1-yl]phenyl]carbazole;9-[4-[3,8-bis(4-carbazol-9-ylphenyl)pyren-1-yl]phenyl]carbazole;9-[3-[6-(3-carbazol-9-ylphenyl)-3-naphthalen-1-ylpyren-1-yl]phenyl]carbazole
CID 158821382
9-phenyl-2-(6-pyridin-4-ylpyren-1-yl)carbazole
CID 135130218
2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole
CID 59736370
5-phenyl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)benzo[b]carbazole
CID 170038362
1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene
CID 20596778
2-(8-methylnaphthalen-1-yl)-9-phenylcarbazole
CID 170093624
9-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]carbazole;9-[4-(7-tert-butyl-3-naphthalen-1-ylpyren-1-yl)phenyl]carbazole;9-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]carbazole;9-[3-(7-tert-butylpyren-1-yl)-5-carbazol-9-ylphenyl]carbazole;9-[4-[4-(7-tert-butylpyren-1-yl)phenyl]phenyl]carbazole;9-[4-(3,7-ditert-butylpyren-1-yl)phenyl]carbazole
CID 160928553

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole?
The IUPAC name of 3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole (CID 139341370) is 3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole.
What is the SMILES notation for 3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole?
The canonical SMILES for 3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole is CC(C)(C)c1ccc2ccc3c(-c4ccc5c6cc7cccc(-c8ccc9ccc%10c(C(C)(C)C)ccc%11ccc8c9c%11%10)c7cc6n(-c6ccccc6)c5c4)ccc4ccc1c2c43.
What is the InChIKey of 3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole?
The InChIKey is JKUPYUZSNOAXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47N/c1-61(2,3)53-31-22-38-17-27-47-43(24-15-36-19-29-49(53)59(38)57(36)47)41-21-26-46-52-33-40-11-10-14-44(51(40)35-56(52)63(55(46)34-41)42-12-8-7-9-13-42)45-25-16-37-20-30-50-54(62(4,5)6)32-23-39-18-28-48(45)58(37)60(39)50/h7-35H,1-6H3.
What are the key properties of 3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole?
3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole has a molecular weight of 806.07 g/mol, XLogP of 17.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole is sourced from PubChem (CID 139341370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).