5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole

C49H33N5 — CID 145190215

IUPAC5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole
SMILESC1=CCC(c2cc(-c3ccc4ccccc4c3)nc(-c3ccc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)nc3)n2)C=C1
InChIInChI=1S/C49H33N5/c1-3-14-33(15-4-1)41-30-42(35-24-23-32-13-7-8-16-34(32)29-35)52-49(51-41)36-25-28-46(50-31-36)54-44-22-12-10-20-40(44)47-45(54)27-26-39-38-19-9-11-21-43(38)53(48(39)47)37-17-5-2-6-18-37/h1-14,16-31,33H,15H2
InChIKeyQJEGNWMMOFBYDY-UHFFFAOYSA-N
MW691.84 g/mol
LogP12.15
Rot. Bonds5

About 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole

5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole (PubChem CID 145190215) has the molecular formula C49H33N5 and a molecular weight of 691.84 g/mol. Its IUPAC name is 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole
PubChem CID145190215
Molecular FormulaC49H33N5
Molecular Weight691.84 g/mol
Exact Mass691.27
IUPAC Name5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole
SMILESC1=CCC(c2cc(-c3ccc4ccccc4c3)nc(-c3ccc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)nc3)n2)C=C1
InChIInChI=1S/C49H33N5/c1-3-14-33(15-4-1)41-30-42(35-24-23-32-13-7-8-16-34(32)29-35)52-49(51-41)36-25-28-46(50-31-36)54-44-22-12-10-20-40(44)47-45(54)27-26-39-38-19-9-11-21-43(38)53(48(39)47)37-17-5-2-6-18-37/h1-14,16-31,33H,15H2
InChIKeyQJEGNWMMOFBYDY-UHFFFAOYSA-N
XLogP12.15
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.84
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 155240808
5-[4-[4-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 163810856
5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 134438469
5-[4-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole
CID 155179799
12-[6-(2-naphthalen-2-yl-6-phenyl-4-pyridinyl)naphthalen-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 155240145
5-[3,5-di(carbazol-9-yl)phenyl]-12-(2,6-dinaphthalen-2-yl-4-pyridinyl)indolo[3,2-c]carbazole
CID 58029134
7-[5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzo[c]carbazole
CID 129074476
5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-naphthalen-2-ylindolo[3,2-c]carbazole;12-phenyl-5-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]indolo[3,2-c]carbazole
CID 161246731
12-phenyl-5-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 139496601
11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 134240128
5,12-bis(4,6-dinaphthalen-2-ylpyrimidin-2-yl)indolo[3,2-c]carbazole
CID 58029076
5-[6-(4,6-diphenyl-2-pyridinyl)naphthalen-2-yl]-12-phenylindolo[3,2-c]carbazole
CID 155241006

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole?
The IUPAC name of 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole (CID 145190215) is 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole.
What is the SMILES notation for 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole?
The canonical SMILES for 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole is C1=CCC(c2cc(-c3ccc4ccccc4c3)nc(-c3ccc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)nc3)n2)C=C1.
What is the InChIKey of 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole?
The InChIKey is QJEGNWMMOFBYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N5/c1-3-14-33(15-4-1)41-30-42(35-24-23-32-13-7-8-16-34(32)29-35)52-49(51-41)36-25-28-46(50-31-36)54-44-22-12-10-20-40(44)47-45(54)27-26-39-38-19-9-11-21-43(38)53(48(39)47)37-17-5-2-6-18-37/h1-14,16-31,33H,15H2.
What are the key properties of 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole?
5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole has a molecular weight of 691.84 g/mol, XLogP of 12.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 145190215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).