9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene

C52H34N4 — CID 90223134

IUPAC9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-n5c6ccccc6c6c7ccc8c(ccn8-c8ccccc8)c7ccc65)cc4)c3)n2)cc1
InChIInChI=1S/C52H34N4/c1-4-13-36(14-5-1)46-34-47(37-15-6-2-7-16-37)54-52(53-46)39-18-12-17-38(33-39)35-23-25-41(26-24-35)56-49-22-11-10-21-45(49)51-44-28-29-48-43(42(44)27-30-50(51)56)31-32-55(48)40-19-8-3-9-20-40/h1-34H
InChIKeyOVTGIUPXZYJOFM-UHFFFAOYSA-N
MW714.87 g/mol
LogP13.34
Rot. Bonds6

About 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene

9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene (PubChem CID 90223134) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene.

Molecular Properties

Compound Name9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene
PubChem CID90223134
Molecular FormulaC52H34N4
Molecular Weight714.87 g/mol
Exact Mass714.28
IUPAC Name9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-n5c6ccccc6c6c7ccc8c(ccn8-c8ccccc8)c7ccc65)cc4)c3)n2)cc1
InChIInChI=1S/C52H34N4/c1-4-13-36(14-5-1)46-34-47(37-15-6-2-7-16-37)54-52(53-46)39-18-12-17-38(33-39)35-23-25-41(26-24-35)56-49-22-11-10-21-45(49)51-44-28-29-48-43(42(44)27-30-50(51)56)31-32-55(48)40-19-8-3-9-20-40/h1-34H
InChIKeyOVTGIUPXZYJOFM-UHFFFAOYSA-N
XLogP13.34
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene with MolForge

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Related Compounds

3-phenyl-6-[4-(2-phenylcarbazol-9-yl)phenyl]pyrrolo[2,3-c]carbazole
CID 118315311
14-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 90222949
9-[4-[6-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 134242078
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazole
CID 118149449
9-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole
CID 130359579
12-phenyl-5-[4-[6-phenyl-2-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 139496953
20-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-6,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
CID 90223272
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene
CID 163838066
9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 118901389
9-[3-[4-(4-carbazol-9-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 118901397
17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene
CID 90223464
6-[4-[4-(4,6-diphenyl-2-pyridinyl)quinazolin-2-yl]phenyl]-3-phenylpyrrolo[2,3-c]carbazole
CID 118317331

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene?
The IUPAC name of 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene (CID 90223134) is 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene.
What is the SMILES notation for 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene?
The canonical SMILES for 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-n5c6ccccc6c6c7ccc8c(ccn8-c8ccccc8)c7ccc65)cc4)c3)n2)cc1.
What is the InChIKey of 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene?
The InChIKey is OVTGIUPXZYJOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-4-13-36(14-5-1)46-34-47(37-15-6-2-7-16-37)54-52(53-46)39-18-12-17-38(33-39)35-23-25-41(26-24-35)56-49-22-11-10-21-45(49)51-44-28-29-48-43(42(44)27-30-50(51)56)31-32-55(48)40-19-8-3-9-20-40/h1-34H.
What are the key properties of 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene?
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene has a molecular weight of 714.87 g/mol, XLogP of 13.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene is sourced from PubChem (CID 90223134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).