N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine

C40H42N4S2 — CID 144681018

IUPACN-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine
SMILESCCCCCCNn1c2ccccc2c2sc3cc(-c4ccc5c(c4)sc4c6ccccc6n(NCCCCCC)c54)ccc3c21
InChIInChI=1S/C40H42N4S2/c1-3-5-7-13-23-41-43-33-17-11-9-15-29(33)39-37(43)31-21-19-27(25-35(31)45-39)28-20-22-32-36(26-28)46-40-30-16-10-12-18-34(30)44(38(32)40)42-24-14-8-6-4-2/h9-12,15-22,25-26,41-42H,3-8,13-14,23-24H2,1-2H3
InChIKeyWZCBNLUHOLOMQS-UHFFFAOYSA-N
MW642.94 g/mol
LogP12.25
Rot. Bonds13

About N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine

N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine (PubChem CID 144681018) has the molecular formula C40H42N4S2 and a molecular weight of 642.94 g/mol. Its IUPAC name is N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine.

Molecular Properties

Compound NameN-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine
PubChem CID144681018
Molecular FormulaC40H42N4S2
Molecular Weight642.94 g/mol
Exact Mass642.29
IUPAC NameN-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine
SMILESCCCCCCNn1c2ccccc2c2sc3cc(-c4ccc5c(c4)sc4c6ccccc6n(NCCCCCC)c54)ccc3c21
InChIInChI=1S/C40H42N4S2/c1-3-5-7-13-23-41-43-33-17-11-9-15-29(33)39-37(43)31-21-19-27(25-35(31)45-39)28-20-22-32-36(26-28)46-40-30-16-10-12-18-34(30)44(38(32)40)42-24-14-8-6-4-2/h9-12,15-22,25-26,41-42H,3-8,13-14,23-24H2,1-2H3
InChIKeyWZCBNLUHOLOMQS-UHFFFAOYSA-N
XLogP12.25
TPSA33.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.94
LogP ≤ 512.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine
CID 129015073
2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
10-methyl-2-(10-methyl-[1]benzothiolo[3,2-b]indol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 118530651
15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135242771
N-hexyl-2,5-dimethylpyrrol-1-amine
CID 79101002
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
6,18-dinaphthalen-2-yl-15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135242770
7-(4-dibenzothiophen-2-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828540
15-decyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242711
15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242710
15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242745
2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049087

Frequently Asked Questions

What is the IUPAC name of N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine?
The IUPAC name of N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine (CID 144681018) is N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine.
What is the SMILES notation for N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine?
The canonical SMILES for N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine is CCCCCCNn1c2ccccc2c2sc3cc(-c4ccc5c(c4)sc4c6ccccc6n(NCCCCCC)c54)ccc3c21.
What is the InChIKey of N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine?
The InChIKey is WZCBNLUHOLOMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4S2/c1-3-5-7-13-23-41-43-33-17-11-9-15-29(33)39-37(43)31-21-19-27(25-35(31)45-39)28-20-22-32-36(26-28)46-40-30-16-10-12-18-34(30)44(38(32)40)42-24-14-8-6-4-2/h9-12,15-22,25-26,41-42H,3-8,13-14,23-24H2,1-2H3.
What are the key properties of N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine?
N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine has a molecular weight of 642.94 g/mol, XLogP of 12.25, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-7-[10-(hexylamino)-[1]benzothiolo[3,2-b]indol-7-yl]-[1]benzothiolo[3,2-b]indol-10-amine is sourced from PubChem (CID 144681018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).