3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole

C40H32N2 — CID 59399854

IUPAC3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole
SMILES[2H]c1ccc2c(c1)c1cc([2H])ccc1n2-c1cccc(-c2cccc(-n3c4ccc([2H])cc4c4cc(C(C)(C)C)ccc43)c2)c1
InChIInChI=1S/C40H32N2/c1-40(2,3)29-22-23-39-35(26-29)34-18-6-9-21-38(34)42(39)31-15-11-13-28(25-31)27-12-10-14-30(24-27)41-36-19-7-4-16-32(36)33-17-5-8-20-37(33)41/h4-26H,1-3H3/i4D,5D,6D
InChIKeyJJVWXVBGZADIJA-WVALGTIDSA-N
MW543.73 g/mol
LogP10.85
Rot. Bonds3

About 3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole

3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole (PubChem CID 59399854) has the molecular formula C40H32N2 and a molecular weight of 543.73 g/mol. Its IUPAC name is 3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole
PubChem CID59399854
Molecular FormulaC40H32N2
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC Name3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole
SMILES[2H]c1ccc2c(c1)c1cc([2H])ccc1n2-c1cccc(-c2cccc(-n3c4ccc([2H])cc4c4cc(C(C)(C)C)ccc43)c2)c1
InChIInChI=1S/C40H32N2/c1-40(2,3)29-22-23-39-35(26-29)34-18-6-9-21-38(34)42(39)31-15-11-13-28(25-31)27-12-10-14-30(24-27)41-36-19-7-4-16-32(36)33-17-5-8-20-37(33)41/h4-26H,1-3H3/i4D,5D,6D
InChIKeyJJVWXVBGZADIJA-WVALGTIDSA-N
XLogP10.85
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-[3-(3-carbazol-9-ylphenyl)phenyl]-3-(1,1,1-trideuterio-2-methylpropan-2-yl)carbazole
CID 88594409
3-tert-butyl-9-[3-(3-carbazol-9-ylphenyl)phenyl]-6-tritylcarbazole
CID 142391271
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
2-tert-butyl-9-[3-[3-(2-tert-butylcarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]carbazole
CID 59501634
3-[9-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 167259635
3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole
CID 67473630
9-[3-[3-tert-butyl-10-(4-methylphenyl)anthracen-9-yl]phenyl]carbazole
CID 58991842
9-[3-carbazol-9-yl-5-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole;9-(3-carbazol-9-ylphenyl)carbazole;9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole;9-[3,5-di(carbazol-9-yl)phenyl]-3-tritylcarbazole
CID 159638149
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
9-phenyl-3-[9-(3-phenylphenyl)carbazol-3-yl]-6-tritylcarbazole
CID 130230832
3,6-ditert-butyl-9-[3-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole;9-[3-[3-(3,6-difluorocarbazol-9-yl)phenyl]phenyl]-3,6-difluorocarbazole;9-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 158767431
5-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-7-phenylindolo[2,3-b]carbazole
CID 167260203

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole?
The IUPAC name of 3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole (CID 59399854) is 3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole.
What is the SMILES notation for 3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole?
The canonical SMILES for 3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole is [2H]c1ccc2c(c1)c1cc([2H])ccc1n2-c1cccc(-c2cccc(-n3c4ccc([2H])cc4c4cc(C(C)(C)C)ccc43)c2)c1.
What is the InChIKey of 3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole?
The InChIKey is JJVWXVBGZADIJA-WVALGTIDSA-N. The full InChI is InChI=1S/C40H32N2/c1-40(2,3)29-22-23-39-35(26-29)34-18-6-9-21-38(34)42(39)31-15-11-13-28(25-31)27-12-10-14-30(24-27)41-36-19-7-4-16-32(36)33-17-5-8-20-37(33)41/h4-26H,1-3H3/i4D,5D,6D.
What are the key properties of 3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole?
3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole has a molecular weight of 543.73 g/mol, XLogP of 10.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 59399854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).