N-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine

C55H35N3S — CID 90360950

IUPACN-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine
SMILESC(=C/c1ccc(-c2ccc3c4c2ccc2cccc(c24)n3-c2cccnc2)c2ccccc12)\c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C55H35N3S/c1-2-11-39(12-3-1)57(41-27-30-48-47-16-6-7-18-52(47)59-53(48)34-41)40-25-20-36(21-26-40)19-22-37-23-28-45(44-15-5-4-14-43(37)44)46-31-32-51-55-49(46)29-24-38-10-8-17-50(54(38)55)58(51)42-13-9-33-56-35-42/h1-35H/b22-19+
InChIKeyHFJOMNVAQDRSIX-ZBJSNUHESA-N
MW769.97 g/mol
LogP15.60
Rot. Bonds7

About N-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine

N-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine (PubChem CID 90360950) has the molecular formula C55H35N3S and a molecular weight of 769.97 g/mol. Its IUPAC name is N-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine
PubChem CID90360950
Molecular FormulaC55H35N3S
Molecular Weight769.97 g/mol
Exact Mass769.26
IUPAC NameN-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine
SMILESC(=C/c1ccc(-c2ccc3c4c2ccc2cccc(c24)n3-c2cccnc2)c2ccccc12)\c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C55H35N3S/c1-2-11-39(12-3-1)57(41-27-30-48-47-16-6-7-18-52(47)59-53(48)34-41)40-25-20-36(21-26-40)19-22-37-23-28-45(44-15-5-4-14-43(37)44)46-31-32-51-55-49(46)29-24-38-10-8-17-50(54(38)55)58(51)42-13-9-33-56-35-42/h1-35H/b22-19+
InChIKeyHFJOMNVAQDRSIX-ZBJSNUHESA-N
XLogP15.60
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.97
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine with MolForge

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Related Compounds

N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine
CID 126683194
N-[4-[(E)-1,2-dideuterio-2-[5-[15-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-2-pyridinyl]ethenyl]phenyl]-N-phenylnaphthalen-2-amine;4-[(E)-2-[4-[15-(3,5-diphenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]naphthalen-1-yl]ethenyl]-N,N-diphenylaniline;6-[(E)-3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine;N-phenyl-N-[4-[(E)-2-[6-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-2-yl]ethenyl]phenyl]pyridin-2-amine;N-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine
CID 158857122
N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline
CID 123566931
N-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine
CID 158354924
10-N-dibenzothiophen-3-yl-3-N,3-N,10-N,15-tetraphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
CID 90125614
N,N-diphenyl-10-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]anthracen-9-amine
CID 90360947
N-dibenzothiophen-3-yl-N,3,9-triphenylcarbazol-4-amine
CID 165155518
N-dibenzothiophen-3-yl-7-phenyl-N-(4-phenylphenyl)benzo[c]carbazol-10-amine
CID 166847666
N-[3-(3-carbazol-9-ylphenyl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 167086981
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 170379955
2-N,8-N-diphenyl-2-N,8-N-bis(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophene-2,8-diamine
CID 90249633
N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine
CID 165022485

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine (CID 90360950) is N-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine is C(=C/c1ccc(-c2ccc3c4c2ccc2cccc(c24)n3-c2cccnc2)c2ccccc12)\c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of N-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine?
The InChIKey is HFJOMNVAQDRSIX-ZBJSNUHESA-N. The full InChI is InChI=1S/C55H35N3S/c1-2-11-39(12-3-1)57(41-27-30-48-47-16-6-7-18-52(47)59-53(48)34-41)40-25-20-36(21-26-40)19-22-37-23-28-45(44-15-5-4-14-43(37)44)46-31-32-51-55-49(46)29-24-38-10-8-17-50(54(38)55)58(51)42-13-9-33-56-35-42/h1-35H/b22-19+.
What are the key properties of N-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine?
N-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine has a molecular weight of 769.97 g/mol, XLogP of 15.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-[(E)-2-[4-(15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)naphthalen-1-yl]ethenyl]phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 90360950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).