[3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone

C42H31NO — CID 70911979

IUPAC[3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone
SMILESCC1(C)c2ccccc2-n2c1c(-c1ccccc1)c1cc(-c3cccc(C(=O)c4cccc(-c5ccccc5)c4)c3)ccc12
InChIInChI=1S/C42H31NO/c1-42(2)36-21-9-10-22-38(36)43-37-24-23-32(27-35(37)39(41(42)43)29-15-7-4-8-16-29)31-18-12-20-34(26-31)40(44)33-19-11-17-30(25-33)28-13-5-3-6-14-28/h3-27H,1-2H3
InChIKeyQMUDWPRDHQNVPM-UHFFFAOYSA-N
MW565.72 g/mol
LogP10.50
Rot. Bonds5

About [3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone

[3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone (PubChem CID 70911979) has the molecular formula C42H31NO and a molecular weight of 565.72 g/mol. Its IUPAC name is [3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone.

Molecular Properties

Compound Name[3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone
PubChem CID70911979
Molecular FormulaC42H31NO
Molecular Weight565.72 g/mol
Exact Mass565.24
IUPAC Name[3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone
SMILESCC1(C)c2ccccc2-n2c1c(-c1ccccc1)c1cc(-c3cccc(C(=O)c4cccc(-c5ccccc5)c4)c3)ccc12
InChIInChI=1S/C42H31NO/c1-42(2)36-21-9-10-22-38(36)43-37-24-23-32(27-35(37)39(41(42)43)29-15-7-4-8-16-29)31-18-12-20-34(26-31)40(44)33-19-11-17-30(25-33)28-13-5-3-6-14-28/h3-27H,1-2H3
InChIKeyQMUDWPRDHQNVPM-UHFFFAOYSA-N
XLogP10.50
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(9,9-dimethyl-10-phenylacridin-2-yl)-10,10-dimethyl-11-phenylindolo[1,2-a]indole
CID 70911908
bis[3-(14,14-dimethyl-16-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaen-10-yl)phenyl]methanone
CID 89095721
10,10-dimethyl-11-phenyl-2-(1-phenylbenzimidazol-2-yl)indolo[1,2-a]indole
CID 70911980
13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 137447855
13,13-dimethyl-5-[2-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70893107
[3-[3-(9,9-dimethyl-10-phenylacridin-2-yl)phenyl]phenyl]-tetraphenylen-2-ylmethanone
CID 130181416
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 88855533
[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethyl-9-phenylindeno[1,2-b]carbazol-2-yl]-phenylmethanone
CID 67472104
13,13-dimethyl-5,10-bis(4-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892990
10-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 123456756
[3-[10-[4-(3,10-diphenylanthracen-9-yl)-3-methylphenyl]anthracen-9-yl]phenyl]-phenylmethanone
CID 90996299
5-dibenzofuran-4-yl-6,6-dimethyl-2-(9-phenylcarbazol-3-yl)indeno[2,1-b]indole
CID 90191421

Frequently Asked Questions

What is the IUPAC name of [3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone?
The IUPAC name of [3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone (CID 70911979) is [3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone.
What is the SMILES notation for [3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone?
The canonical SMILES for [3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone is CC1(C)c2ccccc2-n2c1c(-c1ccccc1)c1cc(-c3cccc(C(=O)c4cccc(-c5ccccc5)c4)c3)ccc12.
What is the InChIKey of [3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone?
The InChIKey is QMUDWPRDHQNVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31NO/c1-42(2)36-21-9-10-22-38(36)43-37-24-23-32(27-35(37)39(41(42)43)29-15-7-4-8-16-29)31-18-12-20-34(26-31)40(44)33-19-11-17-30(25-33)28-13-5-3-6-14-28/h3-27H,1-2H3.
What are the key properties of [3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone?
[3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone has a molecular weight of 565.72 g/mol, XLogP of 10.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(10,10-dimethyl-11-phenylindolo[1,2-a]indol-2-yl)phenyl]-(3-phenylphenyl)methanone is sourced from PubChem (CID 70911979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).