2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole

C44H29N5 — CID 122628688

IUPAC2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc(-c5ccccc5)c5c(n4)c4ccccc4n5-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C44H29N5/c1-5-16-30(17-6-1)37-29-38(31-18-7-2-8-19-31)46-43(45-37)33-22-15-23-34(28-33)44-47-40(32-20-9-3-10-21-32)42-41(48-44)36-26-13-14-27-39(36)49(42)35-24-11-4-12-25-35/h1-29H
InChIKeyJHRBITFBKGGZER-UHFFFAOYSA-N
MW627.75 g/mol
LogP10.70
Rot. Bonds6

About 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole

2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole (PubChem CID 122628688) has the molecular formula C44H29N5 and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole.

Molecular Properties

Compound Name2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole
PubChem CID122628688
Molecular FormulaC44H29N5
Molecular Weight627.75 g/mol
Exact Mass627.24
IUPAC Name2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc(-c5ccccc5)c5c(n4)c4ccccc4n5-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C44H29N5/c1-5-16-30(17-6-1)37-29-38(31-18-7-2-8-19-31)46-43(45-37)33-22-15-23-34(28-33)44-47-40(32-20-9-3-10-21-32)42-41(48-44)36-26-13-14-27-39(36)49(42)35-24-11-4-12-25-35/h1-29H
InChIKeyJHRBITFBKGGZER-UHFFFAOYSA-N
XLogP10.70
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-phenyl-2,4-bis(3-phenylphenyl)pyrimido[5,4-b]indole
CID 118229253
4,5-diphenyl-2-[3-(4-phenylphenyl)phenyl]pyrimido[5,4-b]indole;4,5-diphenyl-2-[4-(3-phenylphenyl)phenyl]pyrimido[5,4-b]indole;4,5-diphenyl-2-[4-(4-phenylphenyl)phenyl]pyrimido[5,4-b]indole;5-phenyl-4-(3-phenylphenyl)-2-[3-(3-phenylphenyl)phenyl]pyrimido[5,4-b]indole;5-phenyl-4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)phenyl]pyrimido[5,4-b]indole;5-phenyl-4-(3-phenylphenyl)-2-[4-(4-phenylphenyl)phenyl]pyrimido[5,4-b]indole
CID 162186175
2-(3,5-diphenylphenyl)-5-phenyl-4-[3-(3-phenylphenyl)phenyl]pyrimido[5,4-b]indole;4-(3,5-diphenylphenyl)-5-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimido[5,4-b]indole;4-(3,5-diphenylphenyl)-5-phenyl-2-(3-phenylphenyl)pyrimido[5,4-b]indole;4-(3,5-diphenylphenyl)-5-phenyl-2-(4-phenylphenyl)pyrimido[5,4-b]indole;4,5-diphenyl-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]pyrimido[5,4-b]indole;5-phenyl-4-(3-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]pyrimido[5,4-b]indole
CID 158496211
[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane
CID 140763876
2-[3-[3-[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzo[h]quinazoline
CID 122628732
2,5-diphenyl-4-[9-(3-phenylphenyl)carbazol-3-yl]pyrimido[5,4-b]indole;5-phenyl-4-(9-phenylcarbazol-3-yl)-2-(3-phenylphenyl)pyrimido[5,4-b]indole;5-phenyl-4-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)pyrimido[5,4-b]indole
CID 160767185
1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole
CID 118149455
9-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole
CID 130359579
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 144696794
2,4,5-triphenyl-8-[9-[4-(4-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]pyrimido[5,4-b]indole
CID 138617824
9-[3-[4-(4-carbazol-9-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 118901397
9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 118901389

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole?
The IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole (CID 122628688) is 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole.
What is the SMILES notation for 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole?
The canonical SMILES for 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc(-c5ccccc5)c5c(n4)c4ccccc4n5-c4ccccc4)c3)n2)cc1.
What is the InChIKey of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole?
The InChIKey is JHRBITFBKGGZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N5/c1-5-16-30(17-6-1)37-29-38(31-18-7-2-8-19-31)46-43(45-37)33-22-15-23-34(28-33)44-47-40(32-20-9-3-10-21-32)42-41(48-44)36-26-13-14-27-39(36)49(42)35-24-11-4-12-25-35/h1-29H.
What are the key properties of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole?
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole has a molecular weight of 627.75 g/mol, XLogP of 10.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole is sourced from PubChem (CID 122628688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).