6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole

C46H54N2 — CID 25197870

IUPAC6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole
SMILESCC(C)(C)c1cc(C2c3[nH]c4ccccc4c3C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3[nH]c4ccccc4c32)cc(C(C)(C)C)c1
InChIInChI=1S/C46H54N2/c1-43(2,3)29-21-27(22-30(25-29)44(4,5)6)37-39-33-17-13-15-19-35(33)48-42(39)38(40-34-18-14-16-20-36(34)47-41(37)40)28-23-31(45(7,8)9)26-32(24-28)46(10,11)12/h13-26,37-38,47-48H,1-12H3
InChIKeyHHRRASGRLOAODH-UHFFFAOYSA-N
MW634.95 g/mol
LogP12.51
Rot. Bonds2

About 6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole

6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole (PubChem CID 25197870) has the molecular formula C46H54N2 and a molecular weight of 634.95 g/mol. Its IUPAC name is 6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole.

Molecular Properties

Compound Name6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole
PubChem CID25197870
Molecular FormulaC46H54N2
Molecular Weight634.95 g/mol
Exact Mass634.43
IUPAC Name6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole
SMILESCC(C)(C)c1cc(C2c3[nH]c4ccccc4c3C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3[nH]c4ccccc4c32)cc(C(C)(C)C)c1
InChIInChI=1S/C46H54N2/c1-43(2,3)29-21-27(22-30(25-29)44(4,5)6)37-39-33-17-13-15-19-35(33)48-42(39)38(40-34-18-14-16-20-36(34)47-41(37)40)28-23-31(45(7,8)9)26-32(24-28)46(10,11)12/h13-26,37-38,47-48H,1-12H3
InChIKeyHHRRASGRLOAODH-UHFFFAOYSA-N
XLogP12.51
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.95
LogP ≤ 512.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole?
The IUPAC name of 6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole (CID 25197870) is 6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole.
What is the SMILES notation for 6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole?
The canonical SMILES for 6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole is CC(C)(C)c1cc(C2c3[nH]c4ccccc4c3C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3[nH]c4ccccc4c32)cc(C(C)(C)C)c1.
What is the InChIKey of 6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole?
The InChIKey is HHRRASGRLOAODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N2/c1-43(2,3)29-21-27(22-30(25-29)44(4,5)6)37-39-33-17-13-15-19-35(33)48-42(39)38(40-34-18-14-16-20-36(34)47-41(37)40)28-23-31(45(7,8)9)26-32(24-28)46(10,11)12/h13-26,37-38,47-48H,1-12H3.
What are the key properties of 6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole?
6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole has a molecular weight of 634.95 g/mol, XLogP of 12.51, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole is sourced from PubChem (CID 25197870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).