11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole

C66H48N8 — CID 155116861

IUPAC11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole
SMILESC1=CCCC(n2c3ccccc3c3cc(C4=CC(c5cccc(C6=CC(c7cncnc7)=CNC6)c5)=CC(c5cccc(-c6cncc(-c7cncnc7)c6)c5)C4)c4c5ccccc5n(-c5ccccc5)c4c32)=C1
InChIInChI=1S/C66H48N8/c1-3-17-56(18-4-1)73-62-23-9-7-21-58(62)61-32-60(64-59-22-8-10-24-63(59)74(66(64)65(61)73)57-19-5-2-6-20-57)49-28-47(43-13-11-15-45(25-43)50-30-52(35-67-33-50)54-37-69-41-70-38-54)27-48(29-49)44-14-12-16-46(26-44)51-31-53(36-68-34-51)55-39-71-42-72-40-55/h1-3,5-17,19-28,30-32,34-42,48,67H,4,18,29,33H2
InChIKeyGCIMIWOODOUGCM-UHFFFAOYSA-N
MW953.17 g/mol
LogP15.07
Rot. Bonds9

About 11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole

11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole (PubChem CID 155116861) has the molecular formula C66H48N8 and a molecular weight of 953.17 g/mol. Its IUPAC name is 11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole.

Molecular Properties

Compound Name11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole
PubChem CID155116861
Molecular FormulaC66H48N8
Molecular Weight953.17 g/mol
Exact Mass952.40
IUPAC Name11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole
SMILESC1=CCCC(n2c3ccccc3c3cc(C4=CC(c5cccc(C6=CC(c7cncnc7)=CNC6)c5)=CC(c5cccc(-c6cncc(-c7cncnc7)c6)c5)C4)c4c5ccccc5n(-c5ccccc5)c4c32)=C1
InChIInChI=1S/C66H48N8/c1-3-17-56(18-4-1)73-62-23-9-7-21-58(62)61-32-60(64-59-22-8-10-24-63(59)74(66(64)65(61)73)57-19-5-2-6-20-57)49-28-47(43-13-11-15-45(25-43)50-30-52(35-67-33-50)54-37-69-41-70-38-54)27-48(29-49)44-14-12-16-46(26-44)51-31-53(36-68-34-51)55-39-71-42-72-40-55/h1-3,5-17,19-28,30-32,34-42,48,67H,4,18,29,33H2
InChIKeyGCIMIWOODOUGCM-UHFFFAOYSA-N
XLogP15.07
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.17
LogP ≤ 515.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole with MolForge

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Related Compounds

5-cyclohexa-1,3-dien-1-yl-12-(2,6-diphenyl-4-pyridinyl)-11-phenylindolo[2,3-a]carbazole
CID 130184261
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CID 135162830
11-cyclohexa-1,3-dien-1-yl-12-phenylindolo[2,3-a]carbazole
CID 134390608
5-(5-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-11,12-diphenylindolo[2,3-a]carbazole
CID 142551406
2-[4-[10-(3,5-diphenylcyclohexa-1,3-dien-1-yl)-9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 155323529
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
2-(3,5-diphenylcyclohexa-2,4-dien-1-yl)-9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 135143843
11,12-diphenyl-5-[3-(9-phenylcarbazol-3-yl)phenyl]indolo[2,3-a]carbazole
CID 138736516
3-[4-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 144573357
20-cyclohexa-1,3-dien-1-yl-9,16-diphenyl-5,7,9,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 135219975
2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine
CID 167282117
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole
CID 145077522

Frequently Asked Questions

What is the IUPAC name of 11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole?
The IUPAC name of 11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole (CID 155116861) is 11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole.
What is the SMILES notation for 11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole?
The canonical SMILES for 11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole is C1=CCCC(n2c3ccccc3c3cc(C4=CC(c5cccc(C6=CC(c7cncnc7)=CNC6)c5)=CC(c5cccc(-c6cncc(-c7cncnc7)c6)c5)C4)c4c5ccccc5n(-c5ccccc5)c4c32)=C1.
What is the InChIKey of 11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole?
The InChIKey is GCIMIWOODOUGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N8/c1-3-17-56(18-4-1)73-62-23-9-7-21-58(62)61-32-60(64-59-22-8-10-24-63(59)74(66(64)65(61)73)57-19-5-2-6-20-57)49-28-47(43-13-11-15-45(25-43)50-30-52(35-67-33-50)54-37-69-41-70-38-54)27-48(29-49)44-14-12-16-46(26-44)51-31-53(36-68-34-51)55-39-71-42-72-40-55/h1-3,5-17,19-28,30-32,34-42,48,67H,4,18,29,33H2.
What are the key properties of 11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole?
11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole has a molecular weight of 953.17 g/mol, XLogP of 15.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclohexa-1,3-dien-1-yl-12-phenyl-5-[3-[3-(5-pyrimidin-5-yl-1,2-dihydropyridin-3-yl)phenyl]-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]cyclohexa-1,3-dien-1-yl]indolo[2,3-a]carbazole is sourced from PubChem (CID 155116861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).