3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene

C49H36N4 — CID 121466976

IUPAC3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
SMILESC1=CC(c2ccc(C3=CC(c4ccc(-n5c6ccccc6c6cc7c8c(cccc8c65)-c5ccccc5-7)cc4)NC(c4ccccc4)N3)cc2)=CNC1
InChIInChI=1S/C49H36N4/c1-2-10-34(11-3-1)49-51-44(32-21-19-31(20-22-32)35-12-9-27-50-30-35)29-45(52-49)33-23-25-36(26-24-33)53-46-18-7-6-15-39(46)43-28-42-38-14-5-4-13-37(38)40-16-8-17-41(47(40)42)48(43)53/h1-26,28-30,45,49-52H,27H2
InChIKeyPEZKXZBUADWMBV-UHFFFAOYSA-N
MW680.86 g/mol
LogP11.06
Rot. Bonds5

About 3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene

3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene (PubChem CID 121466976) has the molecular formula C49H36N4 and a molecular weight of 680.86 g/mol. Its IUPAC name is 3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene.

Molecular Properties

Compound Name3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
PubChem CID121466976
Molecular FormulaC49H36N4
Molecular Weight680.86 g/mol
Exact Mass680.29
IUPAC Name3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
SMILESC1=CC(c2ccc(C3=CC(c4ccc(-n5c6ccccc6c6cc7c8c(cccc8c65)-c5ccccc5-7)cc4)NC(c4ccccc4)N3)cc2)=CNC1
InChIInChI=1S/C49H36N4/c1-2-10-34(11-3-1)49-51-44(32-21-19-31(20-22-32)35-12-9-27-50-30-35)29-45(52-49)33-23-25-36(26-24-33)53-46-18-7-6-15-39(46)43-28-42-38-14-5-4-13-37(38)40-16-8-17-41(47(40)42)48(43)53/h1-26,28-30,45,49-52H,27H2
InChIKeyPEZKXZBUADWMBV-UHFFFAOYSA-N
XLogP11.06
TPSA41.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.86
LogP ≤ 511.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene with MolForge

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Related Compounds

2-dibenzofuran-4-yl-9-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]carbazole
CID 121466987
9-[4-[6-[4-(1,2-dihydropyridin-4-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]carbazole
CID 121466919
9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145280624
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
CID 118301005
12-[4-(6-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidin-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 145156400
6-[4-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]furo[3,2-c]carbazole
CID 118228052
5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 126677982
9-[3-(6-naphthalen-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162777
9-dibenzofuran-4-yl-2-[4-phenyl-2-[4-(3-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidin-6-yl]carbazole
CID 139555183
3-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene
CID 149096382
(13S)-8-[4-[2-(1,2-dihydropyridin-4-yl)-6-(4-pyridin-4-ylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-13-phenyl-14-oxa-8-azatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene
CID 118228021
5-[5-(6-naphthalen-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-pyridinyl]-7-phenylindolo[2,3-b]carbazole
CID 145218371

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?
The IUPAC name of 3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene (CID 121466976) is 3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene.
What is the SMILES notation for 3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?
The canonical SMILES for 3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene is C1=CC(c2ccc(C3=CC(c4ccc(-n5c6ccccc6c6cc7c8c(cccc8c65)-c5ccccc5-7)cc4)NC(c4ccccc4)N3)cc2)=CNC1.
What is the InChIKey of 3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?
The InChIKey is PEZKXZBUADWMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4/c1-2-10-34(11-3-1)49-51-44(32-21-19-31(20-22-32)35-12-9-27-50-30-35)29-45(52-49)33-23-25-36(26-24-33)53-46-18-7-6-15-39(46)43-28-42-38-14-5-4-13-37(38)40-16-8-17-41(47(40)42)48(43)53/h1-26,28-30,45,49-52H,27H2.
What are the key properties of 3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene?
3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene has a molecular weight of 680.86 g/mol, XLogP of 11.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene is sourced from PubChem (CID 121466976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).