3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole

C50H41N3 — CID 126695501

IUPAC3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole
SMILESCC1C=C2C(CC1)c1ccccc1N2c1cccc(-c2ccccc2-n2c3c(c4cc5c(cc42)c2ccccc2n5-c2ccccc2)C=CC(C)C3)c1
InChIInChI=1S/C50H41N3/c1-32-23-25-40-38-18-7-10-21-45(38)52(47(40)27-32)36-16-12-13-34(29-36)37-17-6-9-20-44(37)53-48-28-33(2)24-26-41(48)43-30-49-42(31-50(43)53)39-19-8-11-22-46(39)51(49)35-14-4-3-5-15-35/h3-22,24,26-27,29-33,40H,23,25,28H2,1-2H3
InChIKeyDAHSDCQDZUPZGY-UHFFFAOYSA-N
MW683.90 g/mol
LogP13.15
Rot. Bonds4

About 3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole

3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole (PubChem CID 126695501) has the molecular formula C50H41N3 and a molecular weight of 683.90 g/mol. Its IUPAC name is 3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole.

Molecular Properties

Compound Name3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole
PubChem CID126695501
Molecular FormulaC50H41N3
Molecular Weight683.90 g/mol
Exact Mass683.33
IUPAC Name3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole
SMILESCC1C=C2C(CC1)c1ccccc1N2c1cccc(-c2ccccc2-n2c3c(c4cc5c(cc42)c2ccccc2n5-c2ccccc2)C=CC(C)C3)c1
InChIInChI=1S/C50H41N3/c1-32-23-25-40-38-18-7-10-21-45(38)52(47(40)27-32)36-16-12-13-34(29-36)37-17-6-9-20-44(37)53-48-28-33(2)24-26-41(48)43-30-49-42(31-50(43)53)39-19-8-11-22-46(39)51(49)35-14-4-3-5-15-35/h3-22,24,26-27,29-33,40H,23,25,28H2,1-2H3
InChIKeyDAHSDCQDZUPZGY-UHFFFAOYSA-N
XLogP13.15
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.90
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-4,4a-dihydrocarbazol-3-yl]carbazole
CID 142352978
5-phenyl-11-[2-(3-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 164847706
3-[9-(4-dibenzofuran-2-ylphenyl)-7-methyl-7,8-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 159168669
3-(2-carbazol-9-ylphenyl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 170060036
8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 126596466
5-phenyl-11-[2-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 164847594
3-(3-carbazol-9-ylphenyl)-9-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 170060135
9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)-4,4a-dihydrocarbazol-3-yl]carbazole
CID 156560409
3-(9-phenylcarbazol-3-yl)-9-[2-[3-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590325
9-phenyl-3-[2-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)phenyl]carbazole
CID 130180361
3-(9-phenylcarbazol-3-yl)-9-[2-[4-(4-phenylphenyl)phenyl]phenyl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[3-[4-(4-phenylphenyl)phenyl]phenyl]carbazole
CID 161093250
3-(9-phenylcarbazol-3-yl)-9-[2-[4-[3-[3-(2-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[2-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[2-[4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[3-[4-[3-[3-(2-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 158100286

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole?
The IUPAC name of 3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole (CID 126695501) is 3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole.
What is the SMILES notation for 3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole?
The canonical SMILES for 3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole is CC1C=C2C(CC1)c1ccccc1N2c1cccc(-c2ccccc2-n2c3c(c4cc5c(cc42)c2ccccc2n5-c2ccccc2)C=CC(C)C3)c1.
What is the InChIKey of 3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole?
The InChIKey is DAHSDCQDZUPZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41N3/c1-32-23-25-40-38-18-7-10-21-45(38)52(47(40)27-32)36-16-12-13-34(29-36)37-17-6-9-20-44(37)53-48-28-33(2)24-26-41(48)43-30-49-42(31-50(43)53)39-19-8-11-22-46(39)51(49)35-14-4-3-5-15-35/h3-22,24,26-27,29-33,40H,23,25,28H2,1-2H3.
What are the key properties of 3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole?
3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole has a molecular weight of 683.90 g/mol, XLogP of 13.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-[3-(2-methyl-2,3,4,4a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-11-phenyl-3,4-dihydroindolo[3,2-b]carbazole is sourced from PubChem (CID 126695501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).