11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole

C42H30N6 — CID 70912361

IUPAC11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole
SMILESC1=CCCC(c2ncc3c(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(C7=CC=CCC7)c6c54)nc3n2)=C1
InChIInChI=1S/C42H30N6/c1-4-14-27(15-5-1)37-34-26-43-40(28-16-6-2-7-17-28)45-41(34)46-42(44-37)48-36-23-13-11-21-31(36)33-25-24-32-30-20-10-12-22-35(30)47(38(32)39(33)48)29-18-8-3-9-19-29/h1-6,8,10-16,18,20-26H,7,9,17,19H2
InChIKeyYHMFDJGBAXMHFM-UHFFFAOYSA-N
MW618.74 g/mol
LogP10.22
Rot. Bonds4

About 11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole

11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole (PubChem CID 70912361) has the molecular formula C42H30N6 and a molecular weight of 618.74 g/mol. Its IUPAC name is 11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole.

Molecular Properties

Compound Name11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole
PubChem CID70912361
Molecular FormulaC42H30N6
Molecular Weight618.74 g/mol
Exact Mass618.25
IUPAC Name11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole
SMILESC1=CCCC(c2ncc3c(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(C7=CC=CCC7)c6c54)nc3n2)=C1
InChIInChI=1S/C42H30N6/c1-4-14-27(15-5-1)37-34-26-43-40(28-16-6-2-7-17-28)45-41(34)46-42(44-37)48-36-23-13-11-21-31(36)33-25-24-32-30-20-10-12-22-35(30)47(38(32)39(33)48)29-18-8-3-9-19-29/h1-6,8,10-16,18,20-26H,7,9,17,19H2
InChIKeyYHMFDJGBAXMHFM-UHFFFAOYSA-N
XLogP10.22
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 129295322
11-cyclohexa-1,3-dien-1-yl-12-phenylindolo[2,3-a]carbazole
CID 134390608
20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 163677077
12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole
CID 170206804
6-(4,6-diphenylpyrimido[5,4-d]pyrimidin-2-yl)-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene
CID 88949842
6,31-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene
CID 88949841
11-cyclohepta-1,3,6-trien-1-yl-12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazole
CID 156569449
3-[2-cyclohexa-1,3-dien-1-yl-3-phenyl-5-(9-phenylcarbazol-3-yl)pyrazino[2,3-b]indol-8-yl]-11,12-diphenylindolo[2,3-a]carbazole
CID 154934008
1-cyclohexa-1,3-dien-1-yl-2,5-diphenyl-6-(4-phenylquinazolin-2-yl)pyrazolo[5,1-a]isoquinoline
CID 155029692
9-cyclohexa-1,3-dien-1-yl-1-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-1-yl]carbazole
CID 169037269
8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134394244
N-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)phenyl]-4-phenylaniline
CID 153115110

Frequently Asked Questions

What is the IUPAC name of 11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole?
The IUPAC name of 11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole (CID 70912361) is 11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole.
What is the SMILES notation for 11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole?
The canonical SMILES for 11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole is C1=CCCC(c2ncc3c(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(C7=CC=CCC7)c6c54)nc3n2)=C1.
What is the InChIKey of 11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole?
The InChIKey is YHMFDJGBAXMHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N6/c1-4-14-27(15-5-1)37-34-26-43-40(28-16-6-2-7-17-28)45-41(34)46-42(44-37)48-36-23-13-11-21-31(36)33-25-24-32-30-20-10-12-22-35(30)47(38(32)39(33)48)29-18-8-3-9-19-29/h1-6,8,10-16,18,20-26H,7,9,17,19H2.
What are the key properties of 11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole?
11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole has a molecular weight of 618.74 g/mol, XLogP of 10.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole is sourced from PubChem (CID 70912361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).