ethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane

C62H67N3 — CID 145322178

IUPACethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane
SMILESC=C/C(=C\c1cc2ccccc2n1C1=CC(c2ccccc2)=NC(C2=CC=CC(C)CC2)N1)c1ccccc1-c1ccc2c(c1)c1c(c3ccccc32)CCCC=C1.CC.CC.CCC
InChIInChI=1S/C55H47N3.C3H8.2C2H6/c1-3-38(44-22-11-12-23-45(44)41-31-32-50-48-27-14-13-26-46(48)47-24-8-5-9-25-49(47)51(50)35-41)33-43-34-42-20-10-15-28-53(42)58(43)54-36-52(39-18-6-4-7-19-39)56-55(57-54)40-21-16-17-37(2)29-30-40;1-3-2;2*1-2/h3-4,6-7,9-23,25-28,31-37,55,57H,1,5,8,24,29-30H2,2H3;3H2,1-2H3;2*1-2H3/b38-33+;;;
InChIKeyQMYURKWEKVDXHE-BUQRPIGBSA-N
MW854.24 g/mol
LogP17.29
Rot. Bonds7

About ethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane

ethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane (PubChem CID 145322178) has the molecular formula C62H67N3 and a molecular weight of 854.24 g/mol. Its IUPAC name is ethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane.

Molecular Properties

Compound Nameethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane
PubChem CID145322178
Molecular FormulaC62H67N3
Molecular Weight854.24 g/mol
Exact Mass853.53
IUPAC Nameethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane
SMILESC=C/C(=C\c1cc2ccccc2n1C1=CC(c2ccccc2)=NC(C2=CC=CC(C)CC2)N1)c1ccccc1-c1ccc2c(c1)c1c(c3ccccc32)CCCC=C1.CC.CC.CCC
InChIInChI=1S/C55H47N3.C3H8.2C2H6/c1-3-38(44-22-11-12-23-45(44)41-31-32-50-48-27-14-13-26-46(48)47-24-8-5-9-25-49(47)51(50)35-41)33-43-34-42-20-10-15-28-53(42)58(43)54-36-52(39-18-6-4-7-19-39)56-55(57-54)40-21-16-17-37(2)29-30-40;1-3-2;2*1-2/h3-4,6-7,9-23,25-28,31-37,55,57H,1,5,8,24,29-30H2,2H3;3H2,1-2H3;2*1-2H3/b38-33+;;;
InChIKeyQMYURKWEKVDXHE-BUQRPIGBSA-N
XLogP17.29
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.24
LogP ≤ 517.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane with MolForge

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Related Compounds

7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene
CID 163449450
4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine
CID 167149257
7-[4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-3-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214923
12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 129200006
3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole
CID 167403592
9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole
CID 146321185
6-carbazol-9-yl-9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-2,6-diphenylphenyl]-2-phenylcarbazole
CID 164968420
9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole
CID 70940328
9-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701
3-[9-(5,6-dihydrotriphenylen-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 146258565
3-(5,6-dihydrotriphenylen-2-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 139540581

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane?
The IUPAC name of ethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane (CID 145322178) is ethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane.
What is the SMILES notation for ethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane?
The canonical SMILES for ethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane is C=C/C(=C\c1cc2ccccc2n1C1=CC(c2ccccc2)=NC(C2=CC=CC(C)CC2)N1)c1ccccc1-c1ccc2c(c1)c1c(c3ccccc32)CCCC=C1.CC.CC.CCC.
What is the InChIKey of ethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane?
The InChIKey is QMYURKWEKVDXHE-BUQRPIGBSA-N. The full InChI is InChI=1S/C55H47N3.C3H8.2C2H6/c1-3-38(44-22-11-12-23-45(44)41-31-32-50-48-27-14-13-26-46(48)47-24-8-5-9-25-49(47)51(50)35-41)33-43-34-42-20-10-15-28-53(42)58(43)54-36-52(39-18-6-4-7-19-39)56-55(57-54)40-21-16-17-37(2)29-30-40;1-3-2;2*1-2/h3-4,6-7,9-23,25-28,31-37,55,57H,1,5,8,24,29-30H2,2H3;3H2,1-2H3;2*1-2H3/b38-33+;;;.
What are the key properties of ethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane?
ethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane has a molecular weight of 854.24 g/mol, XLogP of 17.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane is sourced from PubChem (CID 145322178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).