17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine

C20H12BrNS — CID 122463029

IUPAC17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine
SMILESNc1cc(Br)cc2c1sc1c3ccccc3c3ccccc3c21
InChIInChI=1S/C20H12BrNS/c21-11-9-16-18-14-7-3-1-5-12(14)13-6-2-4-8-15(13)20(18)23-19(16)17(22)10-11/h1-10H,22H2
InChIKeyHDFYBPPNZKMKQB-UHFFFAOYSA-N
MW378.29 g/mol
LogP6.71
Rot. Bonds

About 17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine

17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine (PubChem CID 122463029) has the molecular formula C20H12BrNS and a molecular weight of 378.29 g/mol. Its IUPAC name is 17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine.

Molecular Properties

Compound Name17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine
PubChem CID122463029
Molecular FormulaC20H12BrNS
Molecular Weight378.29 g/mol
Exact Mass376.99
IUPAC Name17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine
SMILESNc1cc(Br)cc2c1sc1c3ccccc3c3ccccc3c21
InChIInChI=1S/C20H12BrNS/c21-11-9-16-18-14-7-3-1-5-12(14)13-6-2-4-8-15(13)20(18)23-19(16)17(22)10-11/h1-10H,22H2
InChIKeyHDFYBPPNZKMKQB-UHFFFAOYSA-N
XLogP6.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.29
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine with MolForge

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Related Compounds

10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
CID 126720620
triphenylen-1-amine
CID 11139339
4,6-di(triphenylen-1-yl)dibenzothiophene
CID 88552368
3-bromotriphenylen-2-amine
CID 142720460
2,5-dibromo-1-benzothiophen-7-amine
CID 130870284
molecular bromine;5,14,23-tribromo-9,18,27-trithiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene;9,18,27-trithiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 159179168
15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene
CID 138604573
17-(4-chlorophenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 166918257
6-(3,5-dibromophenyl)-[1]benzothiolo[3,2-c]quinoline
CID 129086165
10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 89308355
6,10-dibromophenanthren-9-amine
CID 171782215
5-N,5-N,18-N,18-N-tetraphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121259965

Frequently Asked Questions

What is the IUPAC name of 17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine?
The IUPAC name of 17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine (CID 122463029) is 17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine.
What is the SMILES notation for 17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine?
The canonical SMILES for 17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine is Nc1cc(Br)cc2c1sc1c3ccccc3c3ccccc3c21.
What is the InChIKey of 17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine?
The InChIKey is HDFYBPPNZKMKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrNS/c21-11-9-16-18-14-7-3-1-5-12(14)13-6-2-4-8-15(13)20(18)23-19(16)17(22)10-11/h1-10H,22H2.
What are the key properties of 17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine?
17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine has a molecular weight of 378.29 g/mol, XLogP of 6.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine is sourced from PubChem (CID 122463029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).