12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole

C42H28N6 — CID 137200403

IUPAC12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole
SMILESC1=NC(c2ccccc2)=NC2NC(n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)=NC(c3ccccc3)=C12
InChIInChI=1S/C42H28N6/c1-4-14-27(15-5-1)38-33-26-43-40(28-16-6-2-7-17-28)45-41(33)46-42(44-38)48-34-22-12-10-20-30(34)31-24-25-36-37(39(31)48)32-21-11-13-23-35(32)47(36)29-18-8-3-9-19-29/h1-26,41H,(H,44,46)
InChIKeyGRWREPDQCJCFBU-UHFFFAOYSA-N
MW616.73 g/mol
LogP8.97
Rot. Bonds3

About 12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole

12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole (PubChem CID 137200403) has the molecular formula C42H28N6 and a molecular weight of 616.73 g/mol. Its IUPAC name is 12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole.

Molecular Properties

Compound Name12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole
PubChem CID137200403
Molecular FormulaC42H28N6
Molecular Weight616.73 g/mol
Exact Mass616.24
IUPAC Name12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole
SMILESC1=NC(c2ccccc2)=NC2NC(n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)=NC(c3ccccc3)=C12
InChIInChI=1S/C42H28N6/c1-4-14-27(15-5-1)38-33-26-43-40(28-16-6-2-7-17-28)45-41(33)46-42(44-38)48-34-22-12-10-20-30(34)31-24-25-36-37(39(31)48)32-21-11-13-23-35(32)47(36)29-18-8-3-9-19-29/h1-26,41H,(H,44,46)
InChIKeyGRWREPDQCJCFBU-UHFFFAOYSA-N
XLogP8.97
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole with MolForge

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Related Compounds

5,12-diphenylindolo[3,2-c]carbazole
CID 22105108
4-[9-[2-[6-carbazol-9-yl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 174274174
12-phenyl-5-(9-phenylcarbazol-1-yl)indolo[3,2-c]carbazole
CID 130417453
12-(4-carbazol-9-ylphenyl)-5-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 134168741
5-phenyl-12-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 153011834
5-phenyl-12-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[3,2-c]carbazole
CID 134240235
5-(3-phenylphenyl)-12-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 126656172
12-(3-phenylphenyl)-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598833
12-[3-(4-carbazol-9-ylphenyl)phenyl]-5-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 134168746
5-[9-(9-phenylcarbazol-4-yl)carbazol-4-yl]-12-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 170268286
5-phenyl-12-[2-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]indolo[3,2-c]carbazole
CID 154590271
5,12-bis[3-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598848

Frequently Asked Questions

What is the IUPAC name of 12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole?
The IUPAC name of 12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole (CID 137200403) is 12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole.
What is the SMILES notation for 12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole?
The canonical SMILES for 12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole is C1=NC(c2ccccc2)=NC2NC(n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)=NC(c3ccccc3)=C12.
What is the InChIKey of 12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole?
The InChIKey is GRWREPDQCJCFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N6/c1-4-14-27(15-5-1)38-33-26-43-40(28-16-6-2-7-17-28)45-41(33)46-42(44-38)48-34-22-12-10-20-30(34)31-24-25-36-37(39(31)48)32-21-11-13-23-35(32)47(36)29-18-8-3-9-19-29/h1-26,41H,(H,44,46).
What are the key properties of 12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole?
12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole has a molecular weight of 616.73 g/mol, XLogP of 8.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4,7-diphenyl-1,8a-dihydropyrimido[4,5-d]pyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 137200403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).