5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole

C54H34N8 — CID 70912496

IUPAC5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole
SMILESC1=CCC(n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2ncc3cnc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)nc3n2)C=C1
InChIInChI=1S/C54H34N8/c1-3-15-34(16-4-1)59-43-23-11-8-20-37(43)41-30-49-42(29-48(41)59)38-21-9-13-25-45(38)62(49)54-56-32-33-31-55-53(57-52(33)58-54)61-46-26-14-10-22-40(46)50-47(61)28-27-39-36-19-7-12-24-44(36)60(51(39)50)35-17-5-2-6-18-35/h1-15,17-32,34H,16H2
InChIKeyYVCPWZVOOTVCBT-UHFFFAOYSA-N
MW794.92 g/mol
LogP12.88
Rot. Bonds4

About 5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole

5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole (PubChem CID 70912496) has the molecular formula C54H34N8 and a molecular weight of 794.92 g/mol. Its IUPAC name is 5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole
PubChem CID70912496
Molecular FormulaC54H34N8
Molecular Weight794.92 g/mol
Exact Mass794.29
IUPAC Name5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole
SMILESC1=CCC(n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2ncc3cnc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)nc3n2)C=C1
InChIInChI=1S/C54H34N8/c1-3-15-34(16-4-1)59-43-23-11-8-20-37(43)41-30-49-42(29-48(41)59)38-21-9-13-25-45(38)62(49)54-56-32-33-31-55-53(57-52(33)58-54)61-46-26-14-10-22-40(46)50-47(61)28-27-39-36-19-7-12-24-44(36)60(51(39)50)35-17-5-2-6-18-35/h1-15,17-32,34H,16H2
InChIKeyYVCPWZVOOTVCBT-UHFFFAOYSA-N
XLogP12.88
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.92
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole with MolForge

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Related Compounds

12-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 156557968
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
5-phenyl-11-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)pteridin-6-yl]indolo[3,2-b]carbazole;5-phenyl-11-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)pyrazino[2,3-b]pyrazin-6-yl]indolo[3,2-b]carbazole;5-phenyl-11-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)pyrimido[4,5-d]pyrimidin-7-yl]indolo[3,2-b]carbazole;5-phenyl-11-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)pyrimido[5,4-d]pyrimidin-6-yl]indolo[3,2-b]carbazole
CID 159381737
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 70912461
[4-(12-cyclohexa-2,4-dien-1-ylindolo[3,2-c]carbazol-5-yl)phenyl]-diphenyl-(9-phenylcarbazol-4-yl)silane
CID 177276867
7-[3-[(7bR)-5-phenyl-7b,8,9,10,11,11a-hexahydroindolo[3,2-c]carbazol-12-yl]phenyl]-5-cyclohexa-2,4-dien-1-ylindolo[2,3-b]carbazole
CID 129209201
5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 118312811
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 88529559
11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole
CID 70912495
11-cyclohexa-2,4-dien-1-yl-25-phenyl-2,16-dioxa-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
CID 126570171
11-cyclohexa-2,4-dien-1-yl-5-(4,6-diphenyl-2-pyridinyl)indolo[3,2-b]carbazole
CID 163688380

Frequently Asked Questions

What is the IUPAC name of 5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole?
The IUPAC name of 5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole (CID 70912496) is 5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole.
What is the SMILES notation for 5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole?
The canonical SMILES for 5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole is C1=CCC(n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2ncc3cnc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)nc3n2)C=C1.
What is the InChIKey of 5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole?
The InChIKey is YVCPWZVOOTVCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N8/c1-3-15-34(16-4-1)59-43-23-11-8-20-37(43)41-30-49-42(29-48(41)59)38-21-9-13-25-45(38)62(49)54-56-32-33-31-55-53(57-52(33)58-54)61-46-26-14-10-22-40(46)50-47(61)28-27-39-36-19-7-12-24-44(36)60(51(39)50)35-17-5-2-6-18-35/h1-15,17-32,34H,16H2.
What are the key properties of 5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole?
5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole has a molecular weight of 794.92 g/mol, XLogP of 12.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 70912496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).