ethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene

C51H39N3 — CID 144984911

IUPACethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene
SMILESCC.c1c(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)ccc(-c2nc3c4c(c5c(c3c3ccccc23)C=CCC5)CCC=C4)c#1
InChIInChI=1S/C49H33N3.C2H6/c1-3-13-32(14-4-1)33-23-25-34(26-24-33)44-31-45(51-49(50-44)37-15-5-2-6-16-37)35-27-29-36(30-28-35)47-43-22-12-10-20-41(43)46-40-19-9-7-17-38(40)39-18-8-11-21-42(39)48(46)52-47;1-2/h1-6,9-16,19-27,29,31H,7-8,17-18H2;1-2H3
InChIKeyJRSUBWXHFGBAJG-UHFFFAOYSA-N
MW693.89 g/mol
LogP13.06
Rot. Bonds5

About ethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene

ethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene (PubChem CID 144984911) has the molecular formula C51H39N3 and a molecular weight of 693.89 g/mol. Its IUPAC name is ethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene.

Molecular Properties

Compound Nameethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene
PubChem CID144984911
Molecular FormulaC51H39N3
Molecular Weight693.89 g/mol
Exact Mass693.31
IUPAC Nameethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene
SMILESCC.c1c(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)ccc(-c2nc3c4c(c5c(c3c3ccccc23)C=CCC5)CCC=C4)c#1
InChIInChI=1S/C49H33N3.C2H6/c1-3-13-32(14-4-1)33-23-25-34(26-24-33)44-31-45(51-49(50-44)37-15-5-2-6-16-37)35-27-29-36(30-28-35)47-43-22-12-10-20-41(43)46-40-19-9-7-17-38(40)39-18-8-11-21-42(39)48(46)52-47;1-2/h1-6,9-16,19-27,29,31H,7-8,17-18H2;1-2H3
InChIKeyJRSUBWXHFGBAJG-UHFFFAOYSA-N
XLogP13.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474888
2-[3-(3,4-dihydroanthracen-9-yl)-5-(6-methyl-2-pyridinyl)phenyl]-4,6-diphenylpyrimidine;ethane
CID 144734499
5-[4-[4-(4-dibenzofuran-3-ylnaphthalen-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-9,10-dihydro-[1]benzothiolo[3,2-c]isoquinoline
CID 155019060
ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine
CID 145193778
9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole
CID 146321185
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
9-[4-[6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 138614706
4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2,6-diphenylpyrimidine
CID 167412739
9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
CID 155203911
4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-dibenzofuran-2-ylphenyl]-2,6-bis(4-phenylphenyl)pyrimidine
CID 153316082
4-(3-cyclohexa-1,5-dien-1-yl-5-dibenzofuran-2-ylphenyl)-6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidine
CID 164945015
22-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474980

Frequently Asked Questions

What is the IUPAC name of ethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene?
The IUPAC name of ethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene (CID 144984911) is ethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene.
What is the SMILES notation for ethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene?
The canonical SMILES for ethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene is CC.c1c(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)ccc(-c2nc3c4c(c5c(c3c3ccccc23)C=CCC5)CCC=C4)c#1.
What is the InChIKey of ethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene?
The InChIKey is JRSUBWXHFGBAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3.C2H6/c1-3-13-32(14-4-1)33-23-25-34(26-24-33)44-31-45(51-49(50-44)37-15-5-2-6-16-37)35-27-29-36(30-28-35)47-43-22-12-10-20-41(43)46-40-19-9-7-17-38(40)39-18-8-11-21-42(39)48(46)52-47;1-2/h1-6,9-16,19-27,29,31H,7-8,17-18H2;1-2H3.
What are the key properties of ethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene?
ethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene has a molecular weight of 693.89 g/mol, XLogP of 13.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene is sourced from PubChem (CID 144984911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).