3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane

C53H45N — CID 144960079

IUPAC3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane
SMILESC1=CCCC(c2cccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(ccc6ccc7c(c65)CC5=C7CCC=C5)c4)cc3)c2)=C1.CC
InChIInChI=1S/C51H39N.C2H6/c1-3-10-35(11-4-1)37-20-26-44(27-21-37)52(46-16-9-15-40(33-46)36-12-5-2-6-13-36)45-28-22-38(23-29-45)41-25-30-48-43(32-41)19-18-39-24-31-49-47-17-8-7-14-42(47)34-50(49)51(39)48;1-2/h1-5,7,9-12,14-16,18-33H,6,8,13,17,34H2;1-2H3
InChIKeyXFLMAYJERSZVGQ-UHFFFAOYSA-N
MW695.95 g/mol
LogP15.22
Rot. Bonds6

About 3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane

3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane (PubChem CID 144960079) has the molecular formula C53H45N and a molecular weight of 695.95 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane.

Molecular Properties

Compound Name3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane
PubChem CID144960079
Molecular FormulaC53H45N
Molecular Weight695.95 g/mol
Exact Mass695.36
IUPAC Name3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane
SMILESC1=CCCC(c2cccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(ccc6ccc7c(c65)CC5=C7CCC=C5)c4)cc3)c2)=C1.CC
InChIInChI=1S/C51H39N.C2H6/c1-3-10-35(11-4-1)37-20-26-44(27-21-37)52(46-16-9-15-40(33-46)36-12-5-2-6-13-36)45-28-22-38(23-29-45)41-25-30-48-43(32-41)19-18-39-24-31-49-47-17-8-7-14-42(47)34-50(49)51(39)48;1-2/h1-5,7,9-12,14-16,18-33H,6,8,13,17,34H2;1-2H3
InChIKeyXFLMAYJERSZVGQ-UHFFFAOYSA-N
XLogP15.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.95
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane with MolForge

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Related Compounds

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CID 170140982
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CID 145063466
2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167235532
3-(10-cyclohexa-1,3-dien-1-yl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-19-yl)-N-phenyl-N-(4-phenylphenyl)aniline
CID 154936942
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CID 170021431
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 143269273
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 156558064
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline
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4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 118402803
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CID 154935369
N-[4-(8,9-dihydronaphtho[2,1-b][1]benzofuran-3-yl)cyclohexa-1,3-dien-1-yl]-N,6-diphenylnaphthalen-2-amine
CID 170052329

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane?
The IUPAC name of 3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane (CID 144960079) is 3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane.
What is the SMILES notation for 3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane?
The canonical SMILES for 3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane is C1=CCCC(c2cccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(ccc6ccc7c(c65)CC5=C7CCC=C5)c4)cc3)c2)=C1.CC.
What is the InChIKey of 3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane?
The InChIKey is XFLMAYJERSZVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N.C2H6/c1-3-10-35(11-4-1)37-20-26-44(27-21-37)52(46-16-9-15-40(33-46)36-12-5-2-6-13-36)45-28-22-38(23-29-45)41-25-30-48-43(32-41)19-18-39-24-31-49-47-17-8-7-14-42(47)34-50(49)51(39)48;1-2/h1-5,7,9-12,14-16,18-33H,6,8,13,17,34H2;1-2H3.
What are the key properties of 3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane?
3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane has a molecular weight of 695.95 g/mol, XLogP of 15.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane is sourced from PubChem (CID 144960079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).