9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene

C28H14Br2S — CID 156554321

IUPAC9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
SMILESBrc1ccc2c(ccc3c2ccc2c4ccc5c6ccc(Br)cc6ccc5c4sc32)c1
InChIInChI=1S/C28H14Br2S/c29-17-3-7-19-15(13-17)1-5-23-21(19)9-11-25-26-12-10-22-20-8-4-18(30)14-16(20)2-6-24(22)28(26)31-27(23)25/h1-14H
InChIKeyDTCICZLXKZUXOG-UHFFFAOYSA-N
MW542.30 g/mol
LogP10.19
Rot. Bonds

About 9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene

9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene (PubChem CID 156554321) has the molecular formula C28H14Br2S and a molecular weight of 542.30 g/mol. Its IUPAC name is 9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene.

Molecular Properties

Compound Name9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
PubChem CID156554321
Molecular FormulaC28H14Br2S
Molecular Weight542.30 g/mol
Exact Mass539.92
IUPAC Name9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
SMILESBrc1ccc2c(ccc3c2ccc2c4ccc5c6ccc(Br)cc6ccc5c4sc32)c1
InChIInChI=1S/C28H14Br2S/c29-17-3-7-19-15(13-17)1-5-23-21(19)9-11-25-26-12-10-22-20-8-4-18(30)14-16(20)2-6-24(22)28(26)31-27(23)25/h1-14H
InChIKeyDTCICZLXKZUXOG-UHFFFAOYSA-N
XLogP10.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.30
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene with MolForge

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Related Compounds

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Diphenanthro[9,10-b:9',10'-d]thiophene
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AC1Lcmvd
CID 633386
2,12-Dibromodinaphtho[2,1-b:1',2'-d]thiophene
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16-Thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene
CID 13409688
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-decaene
CID 118616625
4-(3-Bromophenyl)dibenzo[b,d]thiophene
CID 59866480
2-(4-Bromonaphthalen-2-ylmethyl)-5-fluorobenzo[b]thiophene
CID 67156577
17-Bromo-6,7-difluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901501
17-Bromo-6-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901554
7-Bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901576
7-Bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901614

Frequently Asked Questions

What is the IUPAC name of 9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene?
The IUPAC name of 9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene (CID 156554321) is 9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene.
What is the SMILES notation for 9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene?
The canonical SMILES for 9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene is Brc1ccc2c(ccc3c2ccc2c4ccc5c6ccc(Br)cc6ccc5c4sc32)c1.
What is the InChIKey of 9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene?
The InChIKey is DTCICZLXKZUXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14Br2S/c29-17-3-7-19-15(13-17)1-5-23-21(19)9-11-25-26-12-10-22-20-8-4-18(30)14-16(20)2-6-24(22)28(26)31-27(23)25/h1-14H.
What are the key properties of 9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene?
9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene has a molecular weight of 542.30 g/mol, XLogP of 10.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene is sourced from PubChem (CID 156554321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).