5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole

C46H32N4 — CID 134438469

IUPAC5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
SMILESC1=CCC(c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc3)n2)C=C1
InChIInChI=1S/C46H32N4/c1-4-14-31(15-5-1)40-29-41(32-16-6-2-7-17-32)48-46(47-40)33-24-26-35(27-25-33)50-43-23-13-11-21-37(43)39-28-38-36-20-10-12-22-42(36)49(44(38)30-45(39)50)34-18-8-3-9-19-34/h1-16,18-30,32H,17H2
InChIKeyCKZQWTWVKISOPC-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.60
Rot. Bonds5

About 5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole

5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole (PubChem CID 134438469) has the molecular formula C46H32N4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole.

Molecular Properties

Compound Name5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
PubChem CID134438469
Molecular FormulaC46H32N4
Molecular Weight640.79 g/mol
Exact Mass640.26
IUPAC Name5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
SMILESC1=CCC(c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc3)n2)C=C1
InChIInChI=1S/C46H32N4/c1-4-14-31(15-5-1)40-29-41(32-16-6-2-7-17-32)48-46(47-40)33-24-26-35(27-25-33)50-43-23-13-11-21-37(43)39-28-38-36-20-10-12-22-42(36)49(44(38)30-45(39)50)34-18-8-3-9-19-34/h1-16,18-30,32H,17H2
InChIKeyCKZQWTWVKISOPC-UHFFFAOYSA-N
XLogP11.60
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 171771502
3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 123883456
11-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]indolo[3,2-b]carbazole
CID 121385495
3-[9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 165155084
11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 134240128
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
7-phenyl-5-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]indolo[2,3-b]carbazole;7-phenyl-5-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]indolo[2,3-b]carbazole
CID 161361599
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118502133
11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 130184056
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
2-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 121306181

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?
The IUPAC name of 5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole (CID 134438469) is 5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole.
What is the SMILES notation for 5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?
The canonical SMILES for 5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole is C1=CCC(c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc3)n2)C=C1.
What is the InChIKey of 5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?
The InChIKey is CKZQWTWVKISOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4/c1-4-14-31(15-5-1)40-29-41(32-16-6-2-7-17-32)48-46(47-40)33-24-26-35(27-25-33)50-43-23-13-11-21-37(43)39-28-38-36-20-10-12-22-42(36)49(44(38)30-45(39)50)34-18-8-3-9-19-34/h1-16,18-30,32H,17H2.
What are the key properties of 5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?
5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole has a molecular weight of 640.79 g/mol, XLogP of 11.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole is sourced from PubChem (CID 134438469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).