1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole

C49H31N5 — CID 71127145

IUPAC1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole
SMILESc1ccc(-n2c3ccccc3c3cccc(-c4cc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)nc(-c5cccc6ccncc56)n4)c32)cc1
InChIInChI=1S/C49H31N5/c1-3-15-33(16-4-1)53-45-26-9-7-19-35(45)37-21-12-24-40(47(37)53)43-30-44(52-49(51-43)39-23-11-14-32-28-29-50-31-42(32)39)41-25-13-22-38-36-20-8-10-27-46(36)54(48(38)41)34-17-5-2-6-18-34/h1-31H
InChIKeyMWRJKJCVLQQTBJ-UHFFFAOYSA-N
MW689.82 g/mol
LogP12.22
Rot. Bonds5

About 1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole

1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole (PubChem CID 71127145) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole
PubChem CID71127145
Molecular FormulaC49H31N5
Molecular Weight689.82 g/mol
Exact Mass689.26
IUPAC Name1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole
SMILESc1ccc(-n2c3ccccc3c3cccc(-c4cc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)nc(-c5cccc6ccncc56)n4)c32)cc1
InChIInChI=1S/C49H31N5/c1-3-15-33(16-4-1)53-45-26-9-7-19-35(45)37-21-12-24-40(47(37)53)43-30-44(52-49(51-43)39-23-11-14-32-28-29-50-31-42(32)39)41-25-13-22-38-36-20-8-10-27-46(36)54(48(38)41)34-17-5-2-6-18-34/h1-31H
InChIKeyMWRJKJCVLQQTBJ-UHFFFAOYSA-N
XLogP12.22
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

11-phenylpyrido[3,4-a]carbazole
CID 118403040
1-[4-carbazol-9-yl-6-(9-phenylcarbazol-1-yl)-2-pyridinyl]-9-phenylcarbazole
CID 71127177
9-phenyl-8-(9-phenylcarbazol-1-yl)pyrido[3,4-b]indole
CID 129221348
1-(10-naphthalen-1-ylanthracen-9-yl)-9-phenylcarbazole
CID 167187306
9-phenyl-6-(9-phenylcarbazol-1-yl)pyrido[3,4-b]indole
CID 129221469
12-[4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-11-phenylindolo[2,3-a]carbazole
CID 155240392
12-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 155241041
19-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;19-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 157070379
11-[4,6-bis(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-b]carbazole
CID 166512002
9-phenyl-1-[3-(9-phenylcarbazol-1-yl)-5-quinolin-8-ylphenyl]carbazole
CID 71127134
1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 139342063
2-(9-naphthalen-2-ylcarbazol-1-yl)-9-phenylpyrido[2,3-b]indole
CID 129221438

Frequently Asked Questions

What is the IUPAC name of 1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole?
The IUPAC name of 1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole (CID 71127145) is 1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole.
What is the SMILES notation for 1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole?
The canonical SMILES for 1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3cccc(-c4cc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)nc(-c5cccc6ccncc56)n4)c32)cc1.
What is the InChIKey of 1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole?
The InChIKey is MWRJKJCVLQQTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c1-3-15-33(16-4-1)53-45-26-9-7-19-35(45)37-21-12-24-40(47(37)53)43-30-44(52-49(51-43)39-23-11-14-32-28-29-50-31-42(32)39)41-25-13-22-38-36-20-8-10-27-46(36)54(48(38)41)34-17-5-2-6-18-34/h1-31H.
What are the key properties of 1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole?
1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole has a molecular weight of 689.82 g/mol, XLogP of 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-isoquinolin-8-yl-6-(9-phenylcarbazol-1-yl)pyrimidin-4-yl]-9-phenylcarbazole is sourced from PubChem (CID 71127145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).