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

C48H29N3 — CID 134398647

IUPAC13-[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
SMILESc1ccc(-c2cc(-c3cccc(-n4c5cc6ccccc6cc5c5c6cccc7c6c(cc54)-c4ccccc4-7)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C48H29N3/c1-3-13-30(14-4-1)42-29-43(50-48(49-42)31-15-5-2-6-16-31)34-19-11-20-35(25-34)51-44-27-33-18-8-7-17-32(33)26-41(44)47-39-24-12-23-38-36-21-9-10-22-37(36)40(46(38)39)28-45(47)51/h1-29H
InChIKeyAFGIZLRLYANGBU-UHFFFAOYSA-N
MW647.78 g/mol
LogP12.53
Rot. Bonds4

About 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

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 (PubChem CID 134398647) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-[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
PubChem CID134398647
Molecular FormulaC48H29N3
Molecular Weight647.78 g/mol
Exact Mass647.24
IUPAC Name13-[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
SMILESc1ccc(-c2cc(-c3cccc(-n4c5cc6ccccc6cc5c5c6cccc7c6c(cc54)-c4ccccc4-7)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C48H29N3/c1-3-13-30(14-4-1)42-29-43(50-48(49-42)31-15-5-2-6-16-31)34-19-11-20-35(25-34)51-44-27-33-18-8-7-17-32(33)26-41(44)47-39-24-12-23-38-36-21-9-10-22-37(36)40(46(38)39)28-45(47)51/h1-29H
InChIKeyAFGIZLRLYANGBU-UHFFFAOYSA-N
XLogP12.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
9-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]carbazole
CID 121258006
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
13-[3-[4,6-bis(3-phenylphenyl)-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 134398600
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
2-(2-phenylphenyl)-9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 135143807
10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-phenyl-10,22-diazahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene
CID 122465672
23-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 164764696
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118502133
25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-26-phenyl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 168757693
3-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole
CID 71287137
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3cccc(-n4c5cc6ccccc6cc5c5c6cccc7c6c(cc54)-c4ccccc4-7)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is AFGIZLRLYANGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-3-13-30(14-4-1)42-29-43(50-48(49-42)31-15-5-2-6-16-31)34-19-11-20-35(25-34)51-44-27-33-18-8-7-17-32(33)26-41(44)47-39-24-12-23-38-36-21-9-10-22-37(36)40(46(38)39)28-45(47)51/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 647.78 g/mol, XLogP of 12.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134398647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).