4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline

C58H48N2S2 — CID 156560064

IUPAC4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline
SMILESC1=CCC2C(=C1)SC1C3Sc4ccccc4C3N(c3ccc(-c4ccc(N(C5=CCC(c6ccccc6)C=C5)C5=CC=C(c6ccc(-c7ccccc7)cc6)CC5)cc4)cc3)C21
InChIInChI=1S/C58H48N2S2/c1-3-11-39(12-4-1)41-19-21-42(22-20-41)44-25-33-48(34-26-44)59(47-31-23-43(24-32-47)40-13-5-2-6-14-40)49-35-27-45(28-36-49)46-29-37-50(38-30-46)60-55-51-15-7-9-17-53(51)61-57(55)58-56(60)52-16-8-10-18-54(52)62-58/h1-15,17-23,25,27-33,35-38,43,52,55-58H,16,24,26,34H2
InChIKeyKEAVVWDMXNBPDX-UHFFFAOYSA-N
MW837.17 g/mol
LogP15.20
Rot. Bonds8

About 4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline

4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline (PubChem CID 156560064) has the molecular formula C58H48N2S2 and a molecular weight of 837.17 g/mol. Its IUPAC name is 4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline.

Molecular Properties

Compound Name4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline
PubChem CID156560064
Molecular FormulaC58H48N2S2
Molecular Weight837.17 g/mol
Exact Mass836.33
IUPAC Name4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline
SMILESC1=CCC2C(=C1)SC1C3Sc4ccccc4C3N(c3ccc(-c4ccc(N(C5=CCC(c6ccccc6)C=C5)C5=CC=C(c6ccc(-c7ccccc7)cc6)CC5)cc4)cc3)C21
InChIInChI=1S/C58H48N2S2/c1-3-11-39(12-4-1)41-19-21-42(22-20-41)44-25-33-48(34-26-44)59(47-31-23-43(24-32-47)40-13-5-2-6-14-40)49-35-27-45(28-36-49)46-29-37-50(38-30-46)60-55-51-15-7-9-17-53(51)61-57(55)58-56(60)52-16-8-10-18-54(52)62-58/h1-15,17-23,25,27-33,35-38,43,52,55-58H,16,24,26,34H2
InChIKeyKEAVVWDMXNBPDX-UHFFFAOYSA-N
XLogP15.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.17
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline with MolForge

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Related Compounds

4-cyclohexa-2,4-dien-1-yl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]phenyl]aniline
CID 145474495
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-(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
4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]aniline
CID 134194276
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
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-[4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)anilino)phenyl]phenyl]aniline
CID 170063875
9-[4-[(1R)-cyclohexa-2,4-dien-1-yl]phenyl]-4a-methyl-N-phenyl-N-[4-(4-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4H-carbazol-2-amine
CID 170003580
N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 129311507
N-phenyl-4-[4-(N-(4-phenylphenyl)anilino)cyclohexa-1,3-dien-1-yl]-N-[4-[4-[4-(N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]aniline
CID 156569222
1-N,4-N,4-N-triphenyl-1-N-[4-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
CID 89035334
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
4-[4-[[4-[(2E,4Z)-octa-2,4,7-trien-2-yl]cyclohexa-1,3-dien-1-yl]-(4-phenylcyclohex-3-en-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)aniline
CID 167056660

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline?
The IUPAC name of 4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline (CID 156560064) is 4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline.
What is the SMILES notation for 4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline?
The canonical SMILES for 4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline is C1=CCC2C(=C1)SC1C3Sc4ccccc4C3N(c3ccc(-c4ccc(N(C5=CCC(c6ccccc6)C=C5)C5=CC=C(c6ccc(-c7ccccc7)cc6)CC5)cc4)cc3)C21.
What is the InChIKey of 4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline?
The InChIKey is KEAVVWDMXNBPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N2S2/c1-3-11-39(12-4-1)41-19-21-42(22-20-41)44-25-33-48(34-26-44)59(47-31-23-43(24-32-47)40-13-5-2-6-14-40)49-35-27-45(28-36-49)46-29-37-50(38-30-46)60-55-51-15-7-9-17-53(51)61-57(55)58-56(60)52-16-8-10-18-54(52)62-58/h1-15,17-23,25,27-33,35-38,43,52,55-58H,16,24,26,34H2.
What are the key properties of 4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline?
4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline has a molecular weight of 837.17 g/mol, XLogP of 15.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline is sourced from PubChem (CID 156560064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).