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

C52H36N2 — CID 154936942

IUPAC3-(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
SMILESC1=CCCC(c2cc3ccc4c5ccc(-c6cccc(N(c7ccccc7)c7ccc(-c8ccccc8)cc7)c6)cc5n5c6ccccc6c(c2)c3c45)=C1
InChIInChI=1S/C52H36N2/c1-4-13-35(14-5-1)37-23-27-43(28-24-37)53(42-18-8-3-9-19-42)44-20-12-17-38(32-44)39-25-29-46-47-30-26-40-31-41(36-15-6-2-7-16-36)33-48-45-21-10-11-22-49(45)54(50(46)34-39)52(47)51(40)48/h1-6,8-15,17-34H,7,16H2
InChIKeyVKPRSHMGAXMOPR-UHFFFAOYSA-N
MW688.87 g/mol
LogP14.53
Rot. Bonds6

About 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

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 (PubChem CID 154936942) has the molecular formula C52H36N2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID154936942
Molecular FormulaC52H36N2
Molecular Weight688.87 g/mol
Exact Mass688.29
IUPAC Name3-(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
SMILESC1=CCCC(c2cc3ccc4c5ccc(-c6cccc(N(c7ccccc7)c7ccc(-c8ccccc8)cc7)c6)cc5n5c6ccccc6c(c2)c3c45)=C1
InChIInChI=1S/C52H36N2/c1-4-13-35(14-5-1)37-23-27-43(28-24-37)53(42-18-8-3-9-19-42)44-20-12-17-38(32-44)39-25-29-46-47-30-26-40-31-41(36-15-6-2-7-16-36)33-48-45-21-10-11-22-49(45)54(50(46)34-39)52(47)51(40)48/h1-6,8-15,17-34H,7,16H2
InChIKeyVKPRSHMGAXMOPR-UHFFFAOYSA-N
XLogP14.53
TPSA7.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-amine
CID 118179927
N-[3-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-19-yl)phenyl]-N-phenyldibenzofuran-2-amine
CID 154936811
13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene
CID 155083470
3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline
CID 138747385
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline
CID 154955078
N-[4-[4-[4-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 145063466
N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 170140982
4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-4-phenylaniline
CID 118180054
13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 138506964
N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-amine;N-[4-(4-phenylphenyl)phenyl]-N-[4-(4-triphenylsilylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-amine;N-(4-phenylphenyl)-N-[4-[4-(4-triphenylsilylphenyl)phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-amine
CID 158527039
N-[4-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]phenyl]phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 71251507

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCCC(c2cc3ccc4c5ccc(-c6cccc(N(c7ccccc7)c7ccc(-c8ccccc8)cc7)c6)cc5n5c6ccccc6c(c2)c3c45)=C1.
What is the InChIKey of 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?
The InChIKey is VKPRSHMGAXMOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2/c1-4-13-35(14-5-1)37-23-27-43(28-24-37)53(42-18-8-3-9-19-42)44-20-12-17-38(32-44)39-25-29-46-47-30-26-40-31-41(36-15-6-2-7-16-36)33-48-45-21-10-11-22-49(45)54(50(46)34-39)52(47)51(40)48/h1-6,8-15,17-34H,7,16H2.
What are the key properties of 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?
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 has a molecular weight of 688.87 g/mol, XLogP of 14.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154936942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).