(1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene

C34H22Br2N2S — CID 139194582

IUPAC(1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene
SMILESBr[C@@H]1c2c(nc3ccccc3c2-c2ccccc2)[C@@H]2S[C@H]1c1nc3ccccc3c(-c3ccccc3)c1[C@H]2Br
InChIInChI=1S/C34H22Br2N2S/c35-29-27-25(19-11-3-1-4-12-19)21-15-7-9-17-23(21)37-31(27)34-30(36)28-26(20-13-5-2-6-14-20)22-16-8-10-18-24(22)38-32(28)33(29)39-34/h1-18,29-30,33-34H/t29-,30-,33-,34-/m1/s1
InChIKeyJYZGFPPFSSBJSR-ZEDJEROUSA-N
MW650.44 g/mol
LogP10.53
Rot. Bonds2

About (1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene

(1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene (PubChem CID 139194582) has the molecular formula C34H22Br2N2S and a molecular weight of 650.44 g/mol. Its IUPAC name is (1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene.

Molecular Properties

Compound Name(1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene
PubChem CID139194582
Molecular FormulaC34H22Br2N2S
Molecular Weight650.44 g/mol
Exact Mass647.99
IUPAC Name(1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene
SMILESBr[C@@H]1c2c(nc3ccccc3c2-c2ccccc2)[C@@H]2S[C@H]1c1nc3ccccc3c(-c3ccccc3)c1[C@H]2Br
InChIInChI=1S/C34H22Br2N2S/c35-29-27-25(19-11-3-1-4-12-19)21-15-7-9-17-23(21)37-31(27)34-30(36)28-26(20-13-5-2-6-14-20)22-16-8-10-18-24(22)38-32(28)33(29)39-34/h1-18,29-30,33-34H/t29-,30-,33-,34-/m1/s1
InChIKeyJYZGFPPFSSBJSR-ZEDJEROUSA-N
XLogP10.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.44
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene?
The IUPAC name of (1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene (CID 139194582) is (1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene.
What is the SMILES notation for (1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene?
The canonical SMILES for (1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene is Br[C@@H]1c2c(nc3ccccc3c2-c2ccccc2)[C@@H]2S[C@H]1c1nc3ccccc3c(-c3ccccc3)c1[C@H]2Br.
What is the InChIKey of (1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene?
The InChIKey is JYZGFPPFSSBJSR-ZEDJEROUSA-N. The full InChI is InChI=1S/C34H22Br2N2S/c35-29-27-25(19-11-3-1-4-12-19)21-15-7-9-17-23(21)37-31(27)34-30(36)28-26(20-13-5-2-6-14-20)22-16-8-10-18-24(22)38-32(28)33(29)39-34/h1-18,29-30,33-34H/t29-,30-,33-,34-/m1/s1.
What are the key properties of (1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene?
(1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene has a molecular weight of 650.44 g/mol, XLogP of 10.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,13S,24R)-12,24-dibromo-10,22-diphenyl-25-thia-3,15-diazahexacyclo[11.11.1.02,11.04,9.014,23.016,21]pentacosa-2,4,6,8,10,14,16,18,20,22-decaene is sourced from PubChem (CID 139194582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).