12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene

C57H41N3 — CID 137226759

IUPAC12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
SMILESCC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4ccc(-c5ccc(C6C=C(c7ccccc7)N=C(c7ccccc7)N6)cc5)cc4)c3c21
InChIInChI=1S/C57H41N3/c1-57(2)53-46-23-12-10-20-43(46)42-19-9-11-22-45(42)52(53)48-34-33-47-44-21-13-14-24-51(44)60(55(47)54(48)57)41-31-29-37(30-32-41)36-25-27-39(28-26-36)50-35-49(38-15-5-3-6-16-38)58-56(59-50)40-17-7-4-8-18-40/h3-35,50H,1-2H3,(H,58,59)
InChIKeyPKKVPTSFSQUYTE-UHFFFAOYSA-N
MW767.98 g/mol
LogP14.20
Rot. Bonds5

About 12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene

12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene (PubChem CID 137226759) has the molecular formula C57H41N3 and a molecular weight of 767.98 g/mol. Its IUPAC name is 12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
PubChem CID137226759
Molecular FormulaC57H41N3
Molecular Weight767.98 g/mol
Exact Mass767.33
IUPAC Name12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
SMILESCC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4ccc(-c5ccc(C6C=C(c7ccccc7)N=C(c7ccccc7)N6)cc5)cc4)c3c21
InChIInChI=1S/C57H41N3/c1-57(2)53-46-23-12-10-20-43(46)42-19-9-11-22-45(42)52(53)48-34-33-47-44-21-13-14-24-51(44)60(55(47)54(48)57)41-31-29-37(30-32-41)36-25-27-39(28-26-36)50-35-49(38-15-5-3-6-16-38)58-56(59-50)40-17-7-4-8-18-40/h3-35,50H,1-2H3,(H,58,59)
InChIKeyPKKVPTSFSQUYTE-UHFFFAOYSA-N
XLogP14.20
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.98
LogP ≤ 514.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 145299777
15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 129071027
10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 163455367
12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 129070898
1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine
CID 129071186
4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine
CID 170410128
7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole
CID 137214899
7-[4-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]-3-phenanthren-2-ylbenzo[c]carbazole
CID 137214905
20-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene
CID 144645274
12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 167200852
7-[3-benzo[c]carbazol-7-yl-5-[2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidin-4-yl]phenyl]benzo[c]carbazole
CID 137239721
16-[3-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
CID 137047687

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?
The IUPAC name of 12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene (CID 137226759) is 12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene is CC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4ccc(-c5ccc(C6C=C(c7ccccc7)N=C(c7ccccc7)N6)cc5)cc4)c3c21.
What is the InChIKey of 12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?
The InChIKey is PKKVPTSFSQUYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N3/c1-57(2)53-46-23-12-10-20-43(46)42-19-9-11-22-45(42)52(53)48-34-33-47-44-21-13-14-24-51(44)60(55(47)54(48)57)41-31-29-37(30-32-41)36-25-27-39(28-26-36)50-35-49(38-15-5-3-6-16-38)58-56(59-50)40-17-7-4-8-18-40/h3-35,50H,1-2H3,(H,58,59).
What are the key properties of 12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?
12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene has a molecular weight of 767.98 g/mol, XLogP of 14.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 137226759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).