N-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine

C53H41NS — CID 129236064

IUPACN-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESC=C(/C=C\C=C/C)C1(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)c2cccc3c2-c2c(cccc21)C3(C)C
InChIInChI=1S/C53H41NS/c1-5-6-8-15-35(2)53(46-21-13-19-44-50(46)51-45(52(44,3)4)20-14-22-47(51)53)38-26-30-40(31-27-38)54(39-28-24-37(25-29-39)36-16-9-7-10-17-36)41-32-33-43-42-18-11-12-23-48(42)55-49(43)34-41/h5-34H,2H2,1,3-4H3/b6-5-,15-8-
InChIKeyNTOWUFNAFROZIW-KZZFBBJTSA-N
MW723.99 g/mol
LogP14.83
Rot. Bonds8

About N-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine

N-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 129236064) has the molecular formula C53H41NS and a molecular weight of 723.99 g/mol. Its IUPAC name is N-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID129236064
Molecular FormulaC53H41NS
Molecular Weight723.99 g/mol
Exact Mass723.30
IUPAC NameN-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESC=C(/C=C\C=C/C)C1(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)c2cccc3c2-c2c(cccc21)C3(C)C
InChIInChI=1S/C53H41NS/c1-5-6-8-15-35(2)53(46-21-13-19-44-50(46)51-45(52(44,3)4)20-14-22-47(51)53)38-26-30-40(31-27-38)54(39-28-24-37(25-29-39)36-16-9-7-10-17-36)41-32-33-43-42-18-11-12-23-48(42)55-49(43)34-41/h5-34H,2H2,1,3-4H3/b6-5-,15-8-
InChIKeyNTOWUFNAFROZIW-KZZFBBJTSA-N
XLogP14.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.99
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine with MolForge

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Related Compounds

3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene
CID 145448362
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 70808776
N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 169039618
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480
9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118500632
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 177116801
7-N-[8-(N-(9,9-dimethylfluoren-3-yl)-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-(4-phenylphenyl)-7-N-[8-(N-(4-phenylphenyl)anilino)dibenzothiophen-3-yl]dibenzothiophene-2,7-diamine
CID 157158501
N-(9,9-dimethyl-5-phenylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 155153832
N-(2-dibenzothiophen-3-yl-3-phenylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 170666062
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
N,N-bis(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-5-phenylfluoren-2-amine
CID 163519778

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 129236064) is N-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is C=C(/C=C\C=C/C)C1(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)c2cccc3c2-c2c(cccc21)C3(C)C.
What is the InChIKey of N-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is NTOWUFNAFROZIW-KZZFBBJTSA-N. The full InChI is InChI=1S/C53H41NS/c1-5-6-8-15-35(2)53(46-21-13-19-44-50(46)51-45(52(44,3)4)20-14-22-47(51)53)38-26-30-40(31-27-38)54(39-28-24-37(25-29-39)36-16-9-7-10-17-36)41-32-33-43-42-18-11-12-23-48(42)55-49(43)34-41/h5-34H,2H2,1,3-4H3/b6-5-,15-8-.
What are the key properties of N-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
N-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 723.99 g/mol, XLogP of 14.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14,14-dimethyl-6-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 129236064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).