2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole

C45H38N2 — CID 129136410

IUPAC2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole
SMILESCC1C=Cc2c(c3cc4c(cc3n2C2=Cc3c(n(-c5cccc6ccccc56)c5ccccc35)C=CC2)C(C)(C)C2=CC=CCC24)C1
InChIInChI=1S/C45H38N2/c1-28-22-23-43-35(24-28)37-26-34-32-16-6-8-18-38(32)45(2,3)39(34)27-44(37)46(43)30-14-11-21-42-36(25-30)33-17-7-9-19-41(33)47(42)40-20-10-13-29-12-4-5-15-31(29)40/h4-13,15,17-23,25-28,32H,14,16,24H2,1-3H3
InChIKeyMNDJBCMYBJMOFP-UHFFFAOYSA-N
MW606.81 g/mol
LogP11.62
Rot. Bonds2

About 2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole

2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole (PubChem CID 129136410) has the molecular formula C45H38N2 and a molecular weight of 606.81 g/mol. Its IUPAC name is 2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole.

Molecular Properties

Compound Name2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole
PubChem CID129136410
Molecular FormulaC45H38N2
Molecular Weight606.81 g/mol
Exact Mass606.30
IUPAC Name2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole
SMILESCC1C=Cc2c(c3cc4c(cc3n2C2=Cc3c(n(-c5cccc6ccccc56)c5ccccc35)C=CC2)C(C)(C)C2=CC=CCC24)C1
InChIInChI=1S/C45H38N2/c1-28-22-23-43-35(24-28)37-26-34-32-16-6-8-18-38(32)45(2,3)39(34)27-44(37)46(43)30-14-11-21-42-36(25-30)33-17-7-9-19-41(33)47(42)40-20-10-13-29-12-4-5-15-31(29)40/h4-13,15,17-23,25-28,32H,14,16,24H2,1-3H3
InChIKeyMNDJBCMYBJMOFP-UHFFFAOYSA-N
XLogP11.62
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 154947539
11,11-dimethyl-6b,7-dihydro-5H-indeno[1,2-b]carbazole
CID 166668259
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9-[(3S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]-3-methyl-3,4-dihydrocarbazole
CID 146532040
3-[7-[9,9-dimethyl-7-(9-naphthalen-1-ylcarbazol-3-yl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9-naphthalen-1-ylcarbazole
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CID 163872016
2-(9,9-dimethylfluoren-2-yl)-4-(3-methyl-3,4-dihydrocarbazol-9-yl)aniline
CID 118507114
27-methyl-27-(1-methyl-9-naphthalen-1-yl-1,2-dihydrocarbazol-3-yl)-18-azaheptacyclo[16.10.1.02,11.04,9.012,17.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,16,19,21,23,25(29)-tridecaene
CID 121355623

Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole?
The IUPAC name of 2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole (CID 129136410) is 2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole.
What is the SMILES notation for 2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole?
The canonical SMILES for 2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole is CC1C=Cc2c(c3cc4c(cc3n2C2=Cc3c(n(-c5cccc6ccccc56)c5ccccc35)C=CC2)C(C)(C)C2=CC=CCC24)C1.
What is the InChIKey of 2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole?
The InChIKey is MNDJBCMYBJMOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N2/c1-28-22-23-43-35(24-28)37-26-34-32-16-6-8-18-38(32)45(2,3)39(34)27-44(37)46(43)30-14-11-21-42-36(25-30)33-17-7-9-19-41(33)47(42)40-20-10-13-29-12-4-5-15-31(29)40/h4-13,15,17-23,25-28,32H,14,16,24H2,1-3H3.
What are the key properties of 2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole?
2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole has a molecular weight of 606.81 g/mol, XLogP of 11.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-5-(5-naphthalen-1-yl-8H-cyclohepta[b]indol-9-yl)-1,2,11,11a-tetrahydroindeno[2,1-b]carbazole is sourced from PubChem (CID 129136410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).