N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine

C47H33NS — CID 123667000

IUPACN-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine
SMILESCC1(C)c2cccc3ccc4cc(C=Cc5ccc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)c6ccccc56)cc1c4c23
InChIInChI=1S/C47H33NS/c1-47(2)40-17-10-11-32-21-22-33-27-30(28-41(47)46(33)45(32)40)19-20-31-23-26-42(37-15-7-6-14-36(31)37)48(34-12-4-3-5-13-34)35-24-25-39-38-16-8-9-18-43(38)49-44(39)29-35/h3-29H,1-2H3
InChIKeyWCCCLMSWMIIPAK-UHFFFAOYSA-N
MW643.86 g/mol
LogP13.79
Rot. Bonds5

About N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine

N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine (PubChem CID 123667000) has the molecular formula C47H33NS and a molecular weight of 643.86 g/mol. Its IUPAC name is N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine
PubChem CID123667000
Molecular FormulaC47H33NS
Molecular Weight643.86 g/mol
Exact Mass643.23
IUPAC NameN-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine
SMILESCC1(C)c2cccc3ccc4cc(C=Cc5ccc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)c6ccccc56)cc1c4c23
InChIInChI=1S/C47H33NS/c1-47(2)40-17-10-11-32-21-22-33-27-30(28-41(47)46(33)45(32)40)19-20-31-23-26-42(37-15-7-6-14-36(31)37)48(34-12-4-3-5-13-34)35-24-25-39-38-16-8-9-18-43(38)49-44(39)29-35/h3-29H,1-2H3
InChIKeyWCCCLMSWMIIPAK-UHFFFAOYSA-N
XLogP13.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.86
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine with MolForge

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Related Compounds

N-(11,11-dimethylbenzo[b]fluoren-9-yl)-N-phenyldibenzothiophen-3-amine
CID 156554191
N-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 170412674
7-[(E)-2-[4-[(E)-2-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]ethenyl]naphthalen-1-yl]ethenyl]-9,9-dimethyl-N-naphthalen-1-yl-N-phenylfluoren-2-amine
CID 59246065
N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline
CID 123222389
N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170139933
N-naphthalen-1-yl-N-[4-[3-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]phenyl]dibenzothiophen-3-amine
CID 129230952
7-[(E)-2-[6-[(E)-2-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]ethenyl]pyren-1-yl]ethenyl]-9,9-dimethyl-N-naphthalen-1-yl-N-phenylfluoren-2-amine;7-[(E)-2-[6-[(E)-2-[9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]ethenyl]pyren-1-yl]ethenyl]-9,9-dimethyl-N-naphthalen-2-yl-N-phenylfluoren-2-amine;7-[(E)-2-[6-[(E)-2-[9,9-dimethyl-7-(4-phenyl-N-(4-phenylphenyl)anilino)fluoren-2-yl]ethenyl]pyren-1-yl]ethenyl]-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 158018910
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 170044165
N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
CID 170140047
N-[4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]phenyl]-N-(1-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177098573
7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134
N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine
CID 177100291

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine?
The IUPAC name of N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine (CID 123667000) is N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine.
What is the SMILES notation for N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine?
The canonical SMILES for N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine is CC1(C)c2cccc3ccc4cc(C=Cc5ccc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)c6ccccc56)cc1c4c23.
What is the InChIKey of N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine?
The InChIKey is WCCCLMSWMIIPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33NS/c1-47(2)40-17-10-11-32-21-22-33-27-30(28-41(47)46(33)45(32)40)19-20-31-23-26-42(37-15-7-6-14-36(31)37)48(34-12-4-3-5-13-34)35-24-25-39-38-16-8-9-18-43(38)49-44(39)29-35/h3-29H,1-2H3.
What are the key properties of N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine?
N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine has a molecular weight of 643.86 g/mol, XLogP of 13.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine is sourced from PubChem (CID 123667000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).