9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole

C40H46N2 — CID 166014727

IUPAC9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(N2c3ccccc3C3(C)CCCCC23C)c1
InChIInChI=1S/C40H46N2/c1-37(2,3)27-18-20-34-31(24-27)32-25-28(38(4,5)6)19-21-35(32)41(34)29-14-13-15-30(26-29)42-36-17-10-9-16-33(36)39(7)22-11-12-23-40(39,42)8/h9-10,13-21,24-26H,11-12,22-23H2,1-8H3
InChIKeyQZZPLBCVAWRAKM-UHFFFAOYSA-N
MW554.82 g/mol
LogP11.12
Rot. Bonds2

About 9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole

9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole (PubChem CID 166014727) has the molecular formula C40H46N2 and a molecular weight of 554.82 g/mol. Its IUPAC name is 9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole.

Molecular Properties

Compound Name9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole
PubChem CID166014727
Molecular FormulaC40H46N2
Molecular Weight554.82 g/mol
Exact Mass554.37
IUPAC Name9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(N2c3ccccc3C3(C)CCCCC23C)c1
InChIInChI=1S/C40H46N2/c1-37(2,3)27-18-20-34-31(24-27)32-25-28(38(4,5)6)19-21-35(32)41(34)29-14-13-15-30(26-29)42-36-17-10-9-16-33(36)39(7)22-11-12-23-40(39,42)8/h9-10,13-21,24-26H,11-12,22-23H2,1-8H3
InChIKeyQZZPLBCVAWRAKM-UHFFFAOYSA-N
XLogP11.12
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
CID 142355577
[3-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane
CID 177132983
9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole
CID 177133093
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163892030
16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene
CID 166013533
4,9-ditert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene
CID 166006446
16-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26(32),27,29-dodecaene
CID 166013926
4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene
CID 175635812
3,5-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-4-chloroaniline
CID 155433420
24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166015192
5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene
CID 153498602

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole?
The IUPAC name of 9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole (CID 166014727) is 9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole.
What is the SMILES notation for 9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole?
The canonical SMILES for 9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(N2c3ccccc3C3(C)CCCCC23C)c1.
What is the InChIKey of 9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole?
The InChIKey is QZZPLBCVAWRAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2/c1-37(2,3)27-18-20-34-31(24-27)32-25-28(38(4,5)6)19-21-35(32)41(34)29-14-13-15-30(26-29)42-36-17-10-9-16-33(36)39(7)22-11-12-23-40(39,42)8/h9-10,13-21,24-26H,11-12,22-23H2,1-8H3.
What are the key properties of 9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole?
9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole has a molecular weight of 554.82 g/mol, XLogP of 11.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole is sourced from PubChem (CID 166014727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).