N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine

C40H23NS3 — CID 162475544

IUPACN-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
SMILESc1ccc(N(c2ccc3c(c2)sc2ccccc23)c2ccc3c(c2)sc2cc4cc5sc6ccccc6c5cc4cc23)cc1
InChIInChI=1S/C40H23NS3/c1-2-8-26(9-3-1)41(27-14-16-31-29-10-4-6-12-35(29)43-39(31)22-27)28-15-17-32-34-19-24-18-33-30-11-5-7-13-36(30)42-37(33)20-25(24)21-38(34)44-40(32)23-28/h1-23H
InChIKeySHCJUFBFMYORFS-UHFFFAOYSA-N
MW613.83 g/mol
LogP13.41
Rot. Bonds3

About N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine

N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine (PubChem CID 162475544) has the molecular formula C40H23NS3 and a molecular weight of 613.83 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
PubChem CID162475544
Molecular FormulaC40H23NS3
Molecular Weight613.83 g/mol
Exact Mass613.10
IUPAC NameN-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
SMILESc1ccc(N(c2ccc3c(c2)sc2ccccc23)c2ccc3c(c2)sc2cc4cc5sc6ccccc6c5cc4cc23)cc1
InChIInChI=1S/C40H23NS3/c1-2-8-26(9-3-1)41(27-14-16-31-29-10-4-6-12-35(29)43-39(31)22-27)28-15-17-32-34-19-24-18-33-30-11-5-7-13-36(30)42-37(33)20-25(24)21-38(34)44-40(32)23-28/h1-23H
InChIKeySHCJUFBFMYORFS-UHFFFAOYSA-N
XLogP13.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.83
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine with MolForge

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Related Compounds

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CID 130327123
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
N,N-diphenyl-17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-amine
CID 164721551
N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine
CID 159596394
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 122551935
N-phenyl-N-[4-[[4-(N-phenylanilino)phenyl]methyl]phenyl]dibenzothiophen-3-amine
CID 168810593
7-N,7-N,19-N,19-N-tetranaphthalen-2-yl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 153303342
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-(3-silylphenyl)dibenzothiophene-2,7-diamine
CID 159001337

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine (CID 162475544) is N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine is c1ccc(N(c2ccc3c(c2)sc2ccccc23)c2ccc3c(c2)sc2cc4cc5sc6ccccc6c5cc4cc23)cc1.
What is the InChIKey of N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine?
The InChIKey is SHCJUFBFMYORFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23NS3/c1-2-8-26(9-3-1)41(27-14-16-31-29-10-4-6-12-35(29)43-39(31)22-27)28-15-17-32-34-19-24-18-33-30-11-5-7-13-36(30)42-37(33)20-25(24)21-38(34)44-40(32)23-28/h1-23H.
What are the key properties of N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine?
N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine has a molecular weight of 613.83 g/mol, XLogP of 13.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine is sourced from PubChem (CID 162475544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).