(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide

C24H40Br4N4S2 — CID 11125586

IUPAC(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide
SMILES[Br-].[Br-].[Br-].[Br-].c1cc2sc1C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(s1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2
InChIInChI=1S/C24H36N4S2.4BrH/c1-2-6-22-21(5-1)25-13-17-9-10-19(29-17)15-27-23-7-3-4-8-24(23)28-16-20-12-11-18(30-20)14-26-22;;;;/h9-12,21-28H,1-8,13-16H2;4*1H/t21-,22-,23-,24-;;;;/m1..../s1
InChIKeyKRKYXSJKNJWEEE-WZKYTSAHSA-N
MW768.36 g/mol
LogP-11.58
Rot. Bonds

About (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide

(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide (PubChem CID 11125586) has the molecular formula C24H40Br4N4S2 and a molecular weight of 768.36 g/mol. Its IUPAC name is (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide.

Molecular Properties

Compound Name(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide
PubChem CID11125586
Molecular FormulaC24H40Br4N4S2
Molecular Weight768.36 g/mol
Exact Mass763.94
IUPAC Name(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide
SMILES[Br-].[Br-].[Br-].[Br-].c1cc2sc1C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(s1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2
InChIInChI=1S/C24H36N4S2.4BrH/c1-2-6-22-21(5-1)25-13-17-9-10-19(29-17)15-27-23-7-3-4-8-24(23)28-16-20-12-11-18(30-20)14-26-22;;;;/h9-12,21-28H,1-8,13-16H2;4*1H/t21-,22-,23-,24-;;;;/m1..../s1
InChIKeyKRKYXSJKNJWEEE-WZKYTSAHSA-N
XLogP-11.58
TPSA66.44 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.36
LogP ≤ 5-11.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide with MolForge

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Launch Full Analysis

Related Compounds

Mdl 29431
CID 192499
trans-(1R,2R)-1-N,2-N-bis(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 24178959
N'-(thiophen-2-ylmethyl)-N-[2-[2-[6-(thiophen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine
CID 13500956
N-[(5-methylthiophen-2-yl)methyl]-N',N'-bis[2-[(5-methylthiophen-2-yl)methylamino]ethyl]ethane-1,2-diamine
CID 59751000
43,44,45-Trithia-3,10,17,24,31,38-hexazaheptacyclo[38.2.1.112,15.126,29.04,9.018,23.032,37]pentatetraconta-1(42),12,14,26,28,40-hexaene
CID 85404698
2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 115117937
trans-(1R,2R)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 118584792
trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 118584802
(2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 126725984
(2R)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 126725991
(1R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 126726005
1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 126728925

Frequently Asked Questions

What is the IUPAC name of (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide?
The IUPAC name of (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide (CID 11125586) is (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide.
What is the SMILES notation for (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide?
The canonical SMILES for (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide is [Br-].[Br-].[Br-].[Br-].c1cc2sc1C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(s1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2.
What is the InChIKey of (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide?
The InChIKey is KRKYXSJKNJWEEE-WZKYTSAHSA-N. The full InChI is InChI=1S/C24H36N4S2.4BrH/c1-2-6-22-21(5-1)25-13-17-9-10-19(29-17)15-27-23-7-3-4-8-24(23)28-16-20-12-11-18(30-20)14-26-22;;;;/h9-12,21-28H,1-8,13-16H2;4*1H/t21-,22-,23-,24-;;;;/m1..../s1.
What are the key properties of (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide?
(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide has a molecular weight of 768.36 g/mol, XLogP of -11.58, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide is sourced from PubChem (CID 11125586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).