4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline

C49H40N2S — CID 123250154

IUPAC4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
SMILESCC1(C)c2sccc2-n2c3ccc(-c4ccc(N(C5=CCC(c6ccccc6)C=C5)C5=CC=C(c6ccccc6)CC5)cc4)cc3c3cccc1c32
InChIInChI=1S/C49H40N2S/c1-49(2)44-15-9-14-42-43-32-38(22-29-45(43)51(47(42)44)46-30-31-52-48(46)49)37-20-27-41(28-21-37)50(39-23-16-35(17-24-39)33-10-5-3-6-11-33)40-25-18-36(19-26-40)34-12-7-4-8-13-34/h3-16,18,20-25,27-32,35H,17,19,26H2,1-2H3
InChIKeyIMCKWTRKHQCFHK-UHFFFAOYSA-N
MW688.94 g/mol
LogP13.35
Rot. Bonds6

About 4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline

4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline (PubChem CID 123250154) has the molecular formula C49H40N2S and a molecular weight of 688.94 g/mol. Its IUPAC name is 4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline.

Molecular Properties

Compound Name4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
PubChem CID123250154
Molecular FormulaC49H40N2S
Molecular Weight688.94 g/mol
Exact Mass688.29
IUPAC Name4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
SMILESCC1(C)c2sccc2-n2c3ccc(-c4ccc(N(C5=CCC(c6ccccc6)C=C5)C5=CC=C(c6ccccc6)CC5)cc4)cc3c3cccc1c32
InChIInChI=1S/C49H40N2S/c1-49(2)44-15-9-14-42-43-32-38(22-29-45(43)51(47(42)44)46-30-31-52-48(46)49)37-20-27-41(28-21-37)50(39-23-16-35(17-24-39)33-10-5-3-6-11-33)40-25-18-36(19-26-40)34-12-7-4-8-13-34/h3-16,18,20-25,27-32,35H,17,19,26H2,1-2H3
InChIKeyIMCKWTRKHQCFHK-UHFFFAOYSA-N
XLogP13.35
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.94
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline with MolForge

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Related Compounds

N-phenyl-4-[4-(9-phenylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]cyclohexa-1,3-dien-1-yl]aniline
CID 166723421
15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
CID 71023269
4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline
CID 146519579
N-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline
CID 131993048
4-cyclohexa-1,5-dien-1-yl-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-10,10-dimethyl-N-[4-(9-phenylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-5,9a-dihydro-4bH-benzo[a]azulen-7-amine
CID 138723851
15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
CID 123255030
N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 129311507
N-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 123739218
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]fluoren-2-amine
CID 163616373
9-(4-phenylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)carbazole
CID 129022406
N-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 70893086
N-(3,5-dimethylphenyl)-13,13-dimethyl-N-(4-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 70893054

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline?
The IUPAC name of 4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline (CID 123250154) is 4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline.
What is the SMILES notation for 4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline?
The canonical SMILES for 4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline is CC1(C)c2sccc2-n2c3ccc(-c4ccc(N(C5=CCC(c6ccccc6)C=C5)C5=CC=C(c6ccccc6)CC5)cc4)cc3c3cccc1c32.
What is the InChIKey of 4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline?
The InChIKey is IMCKWTRKHQCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N2S/c1-49(2)44-15-9-14-42-43-32-38(22-29-45(43)51(47(42)44)46-30-31-52-48(46)49)37-20-27-41(28-21-37)50(39-23-16-35(17-24-39)33-10-5-3-6-11-33)40-25-18-36(19-26-40)34-12-7-4-8-13-34/h3-16,18,20-25,27-32,35H,17,19,26H2,1-2H3.
What are the key properties of 4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline?
4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline has a molecular weight of 688.94 g/mol, XLogP of 13.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline is sourced from PubChem (CID 123250154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).