13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene

C54H33N3 — CID 134398888

IUPAC13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-n5c6ccc7ccccc7c6c6c7cccc8c7c(cc65)-c5ccccc5-8)cc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C54H33N3/c1-3-12-34(13-4-1)35-22-24-37(25-23-35)47-33-48(56-54(55-47)39-15-5-2-6-16-39)38-26-29-40(30-27-38)57-49-31-28-36-14-7-8-17-41(36)52(49)53-45-21-11-20-44-42-18-9-10-19-43(42)46(51(44)45)32-50(53)57/h1-33H
InChIKeyVTFSVFLBKTWBCY-UHFFFAOYSA-N
MW723.88 g/mol
LogP14.20
Rot. Bonds5

About 13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene

13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene (PubChem CID 134398888) has the molecular formula C54H33N3 and a molecular weight of 723.88 g/mol. Its IUPAC name is 13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
PubChem CID134398888
Molecular FormulaC54H33N3
Molecular Weight723.88 g/mol
Exact Mass723.27
IUPAC Name13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-n5c6ccc7ccccc7c6c6c7cccc8c7c(cc65)-c5ccccc5-8)cc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C54H33N3/c1-3-12-34(13-4-1)35-22-24-37(25-23-35)47-33-48(56-54(55-47)39-15-5-2-6-16-39)38-26-29-40(30-27-38)57-49-31-28-36-14-7-8-17-41(36)52(49)53-45-21-11-20-44-42-18-9-10-19-43(42)46(51(44)45)32-50(53)57/h1-33H
InChIKeyVTFSVFLBKTWBCY-UHFFFAOYSA-N
XLogP14.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.88
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene with MolForge

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Related Compounds

12-[6-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 158155664
12-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118449373
13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398598
12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118449213
13-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.05,10.017,22.023,27]heptacosa-1(27),2(14),3,5,7,9,11,15,17,19,21,23,25-tridecaene
CID 134398647
9-[4-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 58971485
12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 122551002
17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene
CID 134398671
12-[5-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163717602
9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-[4-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 160842318
1-[4-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-[4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]benzo[c]carbazole
CID 167304359
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole
CID 121306271

Frequently Asked Questions

What is the IUPAC name of 13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?
The IUPAC name of 13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene (CID 134398888) is 13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene is c1ccc(-c2ccc(-c3cc(-c4ccc(-n5c6ccc7ccccc7c6c6c7cccc8c7c(cc65)-c5ccccc5-8)cc4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?
The InChIKey is VTFSVFLBKTWBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3/c1-3-12-34(13-4-1)35-22-24-37(25-23-35)47-33-48(56-54(55-47)39-15-5-2-6-16-39)38-26-29-40(30-27-38)57-49-31-28-36-14-7-8-17-41(36)52(49)53-45-21-11-20-44-42-18-9-10-19-43(42)46(51(44)45)32-50(53)57/h1-33H.
What are the key properties of 13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?
13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene has a molecular weight of 723.88 g/mol, XLogP of 14.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 134398888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).