N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine

C44H28N2S — CID 129133838

IUPACN-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine
SMILESc1ccc2c(c1)-c1cccc3cccc(c13)N2c1ccc(N(c2cccc3ccccc23)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H28N2S/c1-2-15-33-29(11-1)12-8-21-38(33)46(41-23-10-19-37-35-17-4-6-24-42(35)47-44(37)41)32-27-25-31(26-28-32)45-39-20-5-3-16-34(39)36-18-7-13-30-14-9-22-40(45)43(30)36/h1-28H
InChIKeyLGRPSVSREWVPSQ-UHFFFAOYSA-N
MW616.79 g/mol
LogP13.28
Rot. Bonds4

About N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine

N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine (PubChem CID 129133838) has the molecular formula C44H28N2S and a molecular weight of 616.79 g/mol. Its IUPAC name is N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine
PubChem CID129133838
Molecular FormulaC44H28N2S
Molecular Weight616.79 g/mol
Exact Mass616.20
IUPAC NameN-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine
SMILESc1ccc2c(c1)-c1cccc3cccc(c13)N2c1ccc(N(c2cccc3ccccc23)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H28N2S/c1-2-15-33-29(11-1)12-8-21-38(33)46(41-23-10-19-37-35-17-4-6-24-42(35)47-44(37)41)32-27-25-31(26-28-32)45-39-20-5-3-16-34(39)36-18-7-13-30-14-9-22-40(45)43(30)36/h1-28H
InChIKeyLGRPSVSREWVPSQ-UHFFFAOYSA-N
XLogP13.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine with MolForge

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Related Compounds

N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
CID 138718869
1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine
CID 169054144
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139363076
N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 139322283
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 172501487
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylnaphthalen-1-yl)-6-phenyldibenzothiophen-4-amine
CID 167397345
N-[3-[3-[dibenzothiophen-4-yl(naphthalen-1-yl)amino]phenyl]phenyl]-6-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167086636
N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
CID 129134063
CID 163977978
CID 163977978
4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline
CID 129134093
N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine
CID 167087601

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine?
The IUPAC name of N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine (CID 129133838) is N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine.
What is the SMILES notation for N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine?
The canonical SMILES for N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine is c1ccc2c(c1)-c1cccc3cccc(c13)N2c1ccc(N(c2cccc3ccccc23)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine?
The InChIKey is LGRPSVSREWVPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2S/c1-2-15-33-29(11-1)12-8-21-38(33)46(41-23-10-19-37-35-17-4-6-24-42(35)47-44(37)41)32-27-25-31(26-28-32)45-39-20-5-3-16-34(39)36-18-7-13-30-14-9-22-40(45)43(30)36/h1-28H.
What are the key properties of N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine?
N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine has a molecular weight of 616.79 g/mol, XLogP of 13.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine is sourced from PubChem (CID 129133838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).