4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane

C51H57N3 — CID 142885135

IUPAC4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane
SMILESC=CC/C(CC)=C(/CCC)N(CC=C)c1cc(-c2cc(C3=CC=CC=CC3)cc(-c3ccccc3)c2)cc(-n2c3c(c4ccccc42)CCCC3)n1.CC
InChIInChI=1S/C49H51N3.C2H6/c1-5-20-36(8-4)45(21-6-2)51(30-7-3)48-34-42(35-49(50-48)52-46-28-18-16-26-43(46)44-27-17-19-29-47(44)52)41-32-39(37-22-12-9-10-13-23-37)31-40(33-41)38-24-14-11-15-25-38;1-2/h5,7,9-16,18,22,24-26,28,31-35H,1,3,6,8,17,19-21,23,27,29-30H2,2,4H3;1-2H3/b45-36-;
InChIKeyYVMVOSHKWODVQU-YFPIUZEZSA-N
MW712.04 g/mol
LogP14.20
Rot. Bonds13

About 4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane

4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane (PubChem CID 142885135) has the molecular formula C51H57N3 and a molecular weight of 712.04 g/mol. Its IUPAC name is 4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane.

Molecular Properties

Compound Name4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane
PubChem CID142885135
Molecular FormulaC51H57N3
Molecular Weight712.04 g/mol
Exact Mass711.46
IUPAC Name4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane
SMILESC=CC/C(CC)=C(/CCC)N(CC=C)c1cc(-c2cc(C3=CC=CC=CC3)cc(-c3ccccc3)c2)cc(-n2c3c(c4ccccc42)CCCC3)n1.CC
InChIInChI=1S/C49H51N3.C2H6/c1-5-20-36(8-4)45(21-6-2)51(30-7-3)48-34-42(35-49(50-48)52-46-28-18-16-26-43(46)44-27-17-19-29-47(44)52)41-32-39(37-22-12-9-10-13-23-37)31-40(33-41)38-24-14-11-15-25-38;1-2/h5,7,9-16,18,22,24-26,28,31-35H,1,3,6,8,17,19-21,23,27,29-30H2,2,4H3;1-2H3/b45-36-;
InChIKeyYVMVOSHKWODVQU-YFPIUZEZSA-N
XLogP14.20
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.04
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane with MolForge

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Related Compounds

4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine
CID 142885136
11-(4,6-diphenyl-2-pyridinyl)-5-phenyl-7,8,9,10-tetrahydroindolo[3,2-b]carbazole
CID 90055114
9-[6-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-1,2,3,4-tetrahydrocarbazole
CID 58663612
11,12-bis(4-phenylphenyl)-7,8,9,10-tetrahydroindolo[2,3-a]carbazole
CID 90055071
6-[3,5-bis(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)phenyl]-9-phenyl-1,2,3,4-tetrahydrocarbazole
CID 58663485
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-phenyl-8,9,10,11-tetrahydroindolo[2,3-b]carbazole
CID 90055724
22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene
CID 145105417
N-[(2E,4Z)-hepta-2,4-dien-3-yl]-N,2-diphenyl-6-[3-(5-phenyl-6H-cyclohepta[b]indol-2-yl)carbazol-9-yl]pyrimidin-4-amine
CID 144918497
9-[3,5-bis(3,5-diphenylphenyl)phenyl]-5,6,7,8-tetrahydropyrido[2,3-b]indole
CID 58663528
5-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indole
CID 58663550
11-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-5-(4-phenylnaphthalen-2-yl)indolo[3,2-b]carbazole
CID 130184198
6-cyclohexa-1,3-dien-1-yl-9-[4-[4-[(3Z)-hepta-1,3,6-trien-2-yl]-3-methylphenyl]-6-phenyl-1,3,5-triazin-2-yl]-1-[3-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]carbazole;ethane
CID 142569190

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane?
The IUPAC name of 4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane (CID 142885135) is 4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane.
What is the SMILES notation for 4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane?
The canonical SMILES for 4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane is C=CC/C(CC)=C(/CCC)N(CC=C)c1cc(-c2cc(C3=CC=CC=CC3)cc(-c3ccccc3)c2)cc(-n2c3c(c4ccccc42)CCCC3)n1.CC.
What is the InChIKey of 4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane?
The InChIKey is YVMVOSHKWODVQU-YFPIUZEZSA-N. The full InChI is InChI=1S/C49H51N3.C2H6/c1-5-20-36(8-4)45(21-6-2)51(30-7-3)48-34-42(35-49(50-48)52-46-28-18-16-26-43(46)44-27-17-19-29-47(44)52)41-32-39(37-22-12-9-10-13-23-37)31-40(33-41)38-24-14-11-15-25-38;1-2/h5,7,9-16,18,22,24-26,28,31-35H,1,3,6,8,17,19-21,23,27,29-30H2,2,4H3;1-2H3/b45-36-;.
What are the key properties of 4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane?
4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane has a molecular weight of 712.04 g/mol, XLogP of 14.20, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane is sourced from PubChem (CID 142885135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).