N-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine

C24H14ClNS2 — CID 121262443

IUPACN-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
SMILESClc1ccccc1Nc1cc2c3ccccc3sc2c2c1sc1ccccc12
InChIInChI=1S/C24H14ClNS2/c25-17-9-3-4-10-18(17)26-19-13-16-14-7-1-5-11-20(14)27-23(16)22-15-8-2-6-12-21(15)28-24(19)22/h1-13,26H
InChIKeyIOIOOHPFMDIDLW-UHFFFAOYSA-N
MW415.97 g/mol
LogP8.82
Rot. Bonds2

About N-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine

N-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine (PubChem CID 121262443) has the molecular formula C24H14ClNS2 and a molecular weight of 415.97 g/mol. Its IUPAC name is N-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine.

Molecular Properties

Compound NameN-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
PubChem CID121262443
Molecular FormulaC24H14ClNS2
Molecular Weight415.97 g/mol
Exact Mass415.03
IUPAC NameN-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
SMILESClc1ccccc1Nc1cc2c3ccccc3sc2c2c1sc1ccccc12
InChIInChI=1S/C24H14ClNS2/c25-17-9-3-4-10-18(17)26-19-13-16-14-7-1-5-11-20(14)27-23(16)22-15-8-2-6-12-21(15)28-24(19)22/h1-13,26H
InChIKeyIOIOOHPFMDIDLW-UHFFFAOYSA-N
XLogP8.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine with MolForge

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Related Compounds

3-chloro-N-(2-chlorophenyl)-1-benzothiophen-2-amine
CID 3655434
19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90267086
N-phenyldibenzothiophen-1-amine
CID 126538366
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
N-dibenzothiophen-4-yl-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 165049088
N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 177286416
N-pyren-1-yldibenzothiophen-4-amine
CID 137457081
1-chloro-4-(2-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 176824680
2,3,4-trimethyldibenzothiophene
CID 15818020
9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 159913663
3-chlorodibenzothiophen-4-ol
CID 901536
5-chloro-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 171412005

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
The IUPAC name of N-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine (CID 121262443) is N-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine.
What is the SMILES notation for N-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
The canonical SMILES for N-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine is Clc1ccccc1Nc1cc2c3ccccc3sc2c2c1sc1ccccc12.
What is the InChIKey of N-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
The InChIKey is IOIOOHPFMDIDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClNS2/c25-17-9-3-4-10-18(17)26-19-13-16-14-7-1-5-11-20(14)27-23(16)22-15-8-2-6-12-21(15)28-24(19)22/h1-13,26H.
What are the key properties of N-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
N-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine has a molecular weight of 415.97 g/mol, XLogP of 8.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine is sourced from PubChem (CID 121262443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).