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

C36H23NS — CID 164721551

IUPACN,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
SMILESc1ccc(N(c2ccccc2)c2ccc3c(ccc4ccc5cc6sc7ccccc7c6cc5c43)c2)cc1
InChIInChI=1S/C36H23NS/c1-3-9-27(10-4-1)37(28-11-5-2-6-12-28)29-19-20-30-25(21-29)17-15-24-16-18-26-22-35-33(23-32(26)36(24)30)31-13-7-8-14-34(31)38-35/h1-23H
InChIKeyNJPSYPSNCFIPSO-UHFFFAOYSA-N
MW501.65 g/mol
LogP10.98
Rot. Bonds3

About 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

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 (PubChem CID 164721551) has the molecular formula C36H23NS and a molecular weight of 501.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID164721551
Molecular FormulaC36H23NS
Molecular Weight501.65 g/mol
Exact Mass501.16
IUPAC NameN,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
SMILESc1ccc(N(c2ccccc2)c2ccc3c(ccc4ccc5cc6sc7ccccc7c6cc5c43)c2)cc1
InChIInChI=1S/C36H23NS/c1-3-9-27(10-4-1)37(28-11-5-2-6-12-28)29-19-20-30-25(21-29)17-15-24-16-18-26-22-35-33(23-32(26)36(24)30)31-13-7-8-14-34(31)38-35/h1-23H
InChIKeyNJPSYPSNCFIPSO-UHFFFAOYSA-N
XLogP10.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-phenyl-N-(4-phenylphenyl)-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 164721887
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
N,N-diphenyl-22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164721928
1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine
CID 171416944
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
N-phenyl-N-(4-phenylphenyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170778912
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine
CID 170410342
N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167182764
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine
CID 170140707
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccccc2)c2ccc3c(ccc4ccc5cc6sc7ccccc7c6cc5c43)c2)cc1.
What is the InChIKey of 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?
The InChIKey is NJPSYPSNCFIPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23NS/c1-3-9-27(10-4-1)37(28-11-5-2-6-12-28)29-19-20-30-25(21-29)17-15-24-16-18-26-22-35-33(23-32(26)36(24)30)31-13-7-8-14-34(31)38-35/h1-23H.
What are the key properties of 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?
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 has a molecular weight of 501.65 g/mol, XLogP of 10.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164721551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).