14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene

C50H32N4 — CID 155183191

IUPAC14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)-c3ccc5ccccc5c3-c3cccc5c3N4c3ccccc3N5c3ccccc3)n2)cc1
InChIInChI=1S/C50H32N4/c1-4-16-34(17-5-1)42-32-43(35-18-6-2-7-19-35)52-50(51-42)36-28-30-44-41(31-36)39-29-27-33-15-10-11-22-38(33)48(39)40-23-14-26-47-49(40)54(44)46-25-13-12-24-45(46)53(47)37-20-8-3-9-21-37/h1-32H
InChIKeyNVKKCIIWOWABEK-UHFFFAOYSA-N
MW688.83 g/mol
LogP13.53
Rot. Bonds4

About 14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene

14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene (PubChem CID 155183191) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene.

Molecular Properties

Compound Name14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene
PubChem CID155183191
Molecular FormulaC50H32N4
Molecular Weight688.83 g/mol
Exact Mass688.26
IUPAC Name14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)-c3ccc5ccccc5c3-c3cccc5c3N4c3ccccc3N5c3ccccc3)n2)cc1
InChIInChI=1S/C50H32N4/c1-4-16-34(17-5-1)42-32-43(35-18-6-2-7-19-35)52-50(51-42)36-28-30-44-41(31-36)39-29-27-33-15-10-11-22-38(33)48(39)40-23-14-26-47-49(40)54(44)46-25-13-12-24-45(46)53(47)37-20-8-3-9-21-37/h1-32H
InChIKeyNVKKCIIWOWABEK-UHFFFAOYSA-N
XLogP13.53
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene with MolForge

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Related Compounds

10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 118216057
10-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 118216161
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene
CID 134369892
14-phenyl-10-(4-phenylquinazolin-2-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 118216167
8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 118181249
22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-[3-[4-[4-phenyl-6-[3-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)phenyl]pyrimidin-2-yl]phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 166980103
4-naphthalen-2-yl-14-phenyl-18-(3-triphenylen-2-ylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8,10,12,16,18-nonaene
CID 121400657
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8,12-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 170183676
2'-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263243
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene
CID 134369887
2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 170277694
2-[1-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 170277443

Frequently Asked Questions

What is the IUPAC name of 14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene?
The IUPAC name of 14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene (CID 155183191) is 14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene.
What is the SMILES notation for 14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene?
The canonical SMILES for 14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)-c3ccc5ccccc5c3-c3cccc5c3N4c3ccccc3N5c3ccccc3)n2)cc1.
What is the InChIKey of 14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene?
The InChIKey is NVKKCIIWOWABEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-4-16-34(17-5-1)42-32-43(35-18-6-2-7-19-35)52-50(51-42)36-28-30-44-41(31-36)39-29-27-33-15-10-11-22-38(33)48(39)40-23-14-26-47-49(40)54(44)46-25-13-12-24-45(46)53(47)37-20-8-3-9-21-37/h1-32H.
What are the key properties of 14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene?
14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene has a molecular weight of 688.83 g/mol, XLogP of 13.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene is sourced from PubChem (CID 155183191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).