N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine

C38H22N2S2 — CID 130381952

IUPACN,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine
SMILESc1ccc(N(c2ccccc2)c2ccc3sc4c(cc5[nH]c6cc7c8ccccc8sc7c7ccc4c5c67)c3c2)cc1
InChIInChI=1S/C38H22N2S2/c1-3-9-22(10-4-1)40(23-11-5-2-6-12-23)24-15-18-34-28(19-24)30-21-32-36-27(38(30)42-34)17-16-26-35(36)31(39-32)20-29-25-13-7-8-14-33(25)41-37(26)29/h1-21,39H
InChIKeyUONNOQRJXIWMLW-UHFFFAOYSA-N
MW570.74 g/mol
LogP12.12
Rot. Bonds3

About N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine

N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine (PubChem CID 130381952) has the molecular formula C38H22N2S2 and a molecular weight of 570.74 g/mol. Its IUPAC name is N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine.

Molecular Properties

Compound NameN,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine
PubChem CID130381952
Molecular FormulaC38H22N2S2
Molecular Weight570.74 g/mol
Exact Mass570.12
IUPAC NameN,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine
SMILESc1ccc(N(c2ccccc2)c2ccc3sc4c(cc5[nH]c6cc7c8ccccc8sc7c7ccc4c5c67)c3c2)cc1
InChIInChI=1S/C38H22N2S2/c1-3-9-22(10-4-1)40(23-11-5-2-6-12-23)24-15-18-34-28(19-24)30-21-32-36-27(38(30)42-34)17-16-26-35(36)31(39-32)20-29-25-13-7-8-14-33(25)41-37(26)29/h1-21,39H
InChIKeyUONNOQRJXIWMLW-UHFFFAOYSA-N
XLogP12.12
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 512.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine with MolForge

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Related Compounds

2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
4-N,4-N-di(dibenzothiophen-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,4-diamine
CID 163470739
3-N,3-N,8-N,8-N-tetraphenyl-[1]benzothiolo[3,2-b][1]benzothiole-3,8-diamine
CID 130303970
N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130464973
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
8-dibenzothiophen-4-yl-N,N-diphenyl-9H-carbazol-3-amine
CID 154697104
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-amine
CID 155135337
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N-(3-phenylphenyl)-N-triphenylen-2-yldibenzothiophen-2-amine
CID 118214718
5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine
CID 169280531

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine?
The IUPAC name of N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine (CID 130381952) is N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine.
What is the SMILES notation for N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine?
The canonical SMILES for N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine is c1ccc(N(c2ccccc2)c2ccc3sc4c(cc5[nH]c6cc7c8ccccc8sc7c7ccc4c5c67)c3c2)cc1.
What is the InChIKey of N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine?
The InChIKey is UONNOQRJXIWMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2S2/c1-3-9-22(10-4-1)40(23-11-5-2-6-12-23)24-15-18-34-28(19-24)30-21-32-36-27(38(30)42-34)17-16-26-35(36)31(39-32)20-29-25-13-7-8-14-33(25)41-37(26)29/h1-21,39H.
What are the key properties of N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine?
N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine has a molecular weight of 570.74 g/mol, XLogP of 12.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-10,17-dithia-29-azaoctacyclo[24.2.1.03,11.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2,4(9),5,7,11,13,15,18,20,22,24,26-tridecaen-6-amine is sourced from PubChem (CID 130381952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).