3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole

C45H31N5 — CID 121420530

IUPAC3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole
SMILESC1=C(c2ccccc2)NC(c2ccccc2)=NC1n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccncc3)ccc21
InChIInChI=1S/C45H31N5/c1-3-11-30(12-4-1)39-29-44(48-45(47-39)31-13-5-2-6-14-31)50-41-18-10-8-16-36(41)38-28-33(20-22-43(38)50)32-19-21-42-37(27-32)35-15-7-9-17-40(35)49(42)34-23-25-46-26-24-34/h1-29,44H,(H,47,48)
InChIKeyHNQDFDDBECBZAR-UHFFFAOYSA-N
MW641.78 g/mol
LogP10.54
Rot. Bonds5

About 3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole

3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole (PubChem CID 121420530) has the molecular formula C45H31N5 and a molecular weight of 641.78 g/mol. Its IUPAC name is 3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole.

Molecular Properties

Compound Name3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole
PubChem CID121420530
Molecular FormulaC45H31N5
Molecular Weight641.78 g/mol
Exact Mass641.26
IUPAC Name3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole
SMILESC1=C(c2ccccc2)NC(c2ccccc2)=NC1n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccncc3)ccc21
InChIInChI=1S/C45H31N5/c1-3-11-30(12-4-1)39-29-44(48-45(47-39)31-13-5-2-6-14-31)50-41-18-10-8-16-36(41)38-28-33(20-22-43(38)50)32-19-21-42-37(27-32)35-15-7-9-17-40(35)49(42)34-23-25-46-26-24-34/h1-29,44H,(H,47,48)
InChIKeyHNQDFDDBECBZAR-UHFFFAOYSA-N
XLogP10.54
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-[4-(4-carbazol-9-ylphenyl)-2-(4-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]carbazole
CID 168812688
9-[4-[3-[4-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]phenyl]carbazole
CID 123211425
9-[4-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]carbazole
CID 123838452
3-[9-(4-phenylphenyl)carbazol-2-yl]-9-(4-pyridin-4-ylphenyl)carbazole
CID 164797248
9-[4-(4-phenyl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[9-[4-(4-phenyl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 118698991
11-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-5-phenylindolo[3,2-b]carbazole
CID 90247491
3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-9-pyridin-4-ylcarbazole
CID 118487847
5,9-diphenyl-14-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 174277243
3-(9-phenylcarbazol-3-yl)-9-[3-(6-phenyl-2-pyridin-4-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 137123817
3-carbazol-9-yl-6-[4-(6-carbazol-9-yl-9-pyridin-4-ylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-pyridin-4-ylcarbazole
CID 139317575
12-[3-[4-(3,11-diphenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]-3,11-diphenylindolo[2,3-a]carbazole;11-phenyl-12-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-a]carbazole;11-phenyl-12-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[2,3-a]carbazole;5-phenyl-11-[4-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]phenyl]indolo[3,2-b]carbazole;3-phenyl-12-[3-[3-[4-(3-phenyl-11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]phenyl]-11-pyridin-4-ylindolo[2,3-a]carbazole;3-phenyl-12-[4-(3-phenyl-11-pyridin-4-ylindolo[2,3-a]carbazol-12-yl)phenyl]-11-pyridin-4-ylindolo[2,3-a]carbazole
CID 160577225
6-[4-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylphenyl)pyrido[3,4-b]indole
CID 90336700

Frequently Asked Questions

What is the IUPAC name of 3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole?
The IUPAC name of 3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole (CID 121420530) is 3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole.
What is the SMILES notation for 3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole?
The canonical SMILES for 3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole is C1=C(c2ccccc2)NC(c2ccccc2)=NC1n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccncc3)ccc21.
What is the InChIKey of 3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole?
The InChIKey is HNQDFDDBECBZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N5/c1-3-11-30(12-4-1)39-29-44(48-45(47-39)31-13-5-2-6-14-31)50-41-18-10-8-16-36(41)38-28-33(20-22-43(38)50)32-19-21-42-37(27-32)35-15-7-9-17-40(35)49(42)34-23-25-46-26-24-34/h1-29,44H,(H,47,48).
What are the key properties of 3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole?
3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole has a molecular weight of 641.78 g/mol, XLogP of 10.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)carbazol-3-yl]-9-pyridin-4-ylcarbazole is sourced from PubChem (CID 121420530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).