9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

C54H34N6 — CID 70851555

IUPAC9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6c7ccccc7ccc6n(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5ccc43)n2)cc1
InChIInChI=1S/C54H34N6/c1-5-18-36(19-6-1)42-33-43(37-20-7-2-8-21-37)56-53(55-42)59-46-28-16-15-27-41(46)51-48(59)31-32-49-52(51)50-40-26-14-13-17-35(40)29-30-47(50)60(49)54-57-44(38-22-9-3-10-23-38)34-45(58-54)39-24-11-4-12-25-39/h1-34H
InChIKeyKSTYJJZMPSFINQ-UHFFFAOYSA-N
MW766.91 g/mol
LogP13.28
Rot. Bonds6

About 9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (PubChem CID 70851555) has the molecular formula C54H34N6 and a molecular weight of 766.91 g/mol. Its IUPAC name is 9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

Molecular Properties

Compound Name9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
PubChem CID70851555
Molecular FormulaC54H34N6
Molecular Weight766.91 g/mol
Exact Mass766.28
IUPAC Name9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6c7ccccc7ccc6n(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5ccc43)n2)cc1
InChIInChI=1S/C54H34N6/c1-5-18-36(19-6-1)42-33-43(37-20-7-2-8-21-37)56-53(55-42)59-46-28-16-15-27-41(46)51-48(59)31-32-49-52(51)50-40-26-14-13-17-35(40)29-30-47(50)60(49)54-57-44(38-22-9-3-10-23-38)34-45(58-54)39-24-11-4-12-25-39/h1-34H
InChIKeyKSTYJJZMPSFINQ-UHFFFAOYSA-N
XLogP13.28
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.91
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene with MolForge

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Related Compounds

9-(4-carbazol-9-ylphenyl)-14-(4,6-diphenylpyrimidin-2-yl)-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 140937291
7-[4-(3,5-diphenylphenyl)-6-phenylpyrimidin-2-yl]-9-phenylbenzo[c]carbazole
CID 90269684
7-(2,6-diphenyl-4-pyridinyl)benzo[c]carbazole
CID 70836984
23-(4,6-diphenylpyrimidin-2-yl)-17-(9-phenylcarbazol-3-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene
CID 177279630
9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-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 118041157
9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361300
7-(4,6-diphenylpyrimidin-2-yl)pyrido[2,3-c]carbazole
CID 70836942
9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 89017184
18-(4,6-diphenylpyrimidin-2-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene
CID 122595484
18-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-18-azahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene
CID 158518596
9-(4,6-diphenylpyrimidin-2-yl)-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)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-(4,6-diphenylpyrimidin-2-yl)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 159568405
25-(4,6-diphenylpyrimidin-2-yl)-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432339

Frequently Asked Questions

What is the IUPAC name of 9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
The IUPAC name of 9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (CID 70851555) is 9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.
What is the SMILES notation for 9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
The canonical SMILES for 9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6c7ccccc7ccc6n(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5ccc43)n2)cc1.
What is the InChIKey of 9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
The InChIKey is KSTYJJZMPSFINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N6/c1-5-18-36(19-6-1)42-33-43(37-20-7-2-8-21-37)56-53(55-42)59-46-28-16-15-27-41(46)51-48(59)31-32-49-52(51)50-40-26-14-13-17-35(40)29-30-47(50)60(49)54-57-44(38-22-9-3-10-23-38)34-45(58-54)39-24-11-4-12-25-39/h1-34H.
What are the key properties of 9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene has a molecular weight of 766.91 g/mol, XLogP of 13.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 70851555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).