9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole

C48H41N — CID 126633197

IUPAC9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c3ccccc3cc3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C48H41N/c1-47(2,3)32-21-25-43-40(28-32)41-29-33(48(4,5)6)22-26-44(41)49(43)34-23-19-30(20-24-34)45-35-14-8-7-13-31(35)27-42-38-17-10-9-15-36(38)37-16-11-12-18-39(37)46(42)45/h7-29H,1-6H3
InChIKeyQTIITTRPPRRNRF-UHFFFAOYSA-N
MW631.86 g/mol
LogP13.66
Rot. Bonds2

About 9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole

9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole (PubChem CID 126633197) has the molecular formula C48H41N and a molecular weight of 631.86 g/mol. Its IUPAC name is 9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole.

Molecular Properties

Compound Name9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole
PubChem CID126633197
Molecular FormulaC48H41N
Molecular Weight631.86 g/mol
Exact Mass631.32
IUPAC Name9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c3ccccc3cc3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C48H41N/c1-47(2,3)32-21-25-43-40(28-32)41-29-33(48(4,5)6)22-26-44(41)49(43)34-23-19-30(20-24-34)45-35-14-8-7-13-31(35)27-42-38-17-10-9-15-36(38)37-16-11-12-18-39(37)46(42)45/h7-29H,1-6H3
InChIKeyQTIITTRPPRRNRF-UHFFFAOYSA-N
XLogP13.66
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.86
LogP ≤ 513.66
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

9-(4-benzo[b]triphenylen-9-ylphenyl)carbazole
CID 126617968
3-(4-benzo[b]triphenylen-9-ylphenyl)-9-phenylcarbazole
CID 126633217
3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole
CID 59844594
9-(4-benzo[b]triphenylen-9-ylphenyl)carbazole;9-(4-benzo[b]triphenylen-10-ylphenyl)carbazole
CID 159520886
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]carbazole
CID 58991757
9-[4-(10-methylbenzo[b]triphenylen-9-yl)phenyl]carbazole
CID 126633207
3,6-ditert-butyl-9-[4-[4-(2,5-dinaphthalen-1-ylpyrrol-1-yl)phenyl]phenyl]carbazole
CID 58489450
9-[4-[2-tert-butyl-10-(4-methylphenyl)anthracen-9-yl]phenyl]carbazole
CID 58991829
8-phenyl-5-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-c]carbazole
CID 164740424
6,20-bis(3,6-ditert-butylcarbazol-9-yl)-10,16-diphenyl-10,16-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 146666361
6,11-ditert-butyl-22-(9-phenylcarbazol-3-yl)-15,20-diazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.023,28.031,39.032,37.015,40]tetraconta-1(38),2(19),3(16),4,6,8(40),9(14),10,12,17,21,23,25,27,29,31(39),32,34,36-nonadecaene
CID 169055842

Frequently Asked Questions

What is the IUPAC name of 9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole?
The IUPAC name of 9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole (CID 126633197) is 9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole.
What is the SMILES notation for 9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole?
The canonical SMILES for 9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c3ccccc3cc3c4ccccc4c4ccccc4c23)cc1.
What is the InChIKey of 9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole?
The InChIKey is QTIITTRPPRRNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N/c1-47(2,3)32-21-25-43-40(28-32)41-29-33(48(4,5)6)22-26-44(41)49(43)34-23-19-30(20-24-34)45-35-14-8-7-13-31(35)27-42-38-17-10-9-15-36(38)37-16-11-12-18-39(37)46(42)45/h7-29H,1-6H3.
What are the key properties of 9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole?
9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole has a molecular weight of 631.86 g/mol, XLogP of 13.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-benzo[b]triphenylen-9-ylphenyl)-3,6-ditert-butylcarbazole is sourced from PubChem (CID 126633197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).