10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene

C28H15BrO — CID 154600229

IUPAC10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
SMILESBrc1cc2oc3ccc4c5ccccc5c5ccccc5c4c3c2c2ccccc12
InChIInChI=1S/C28H15BrO/c29-23-15-25-27(21-12-6-4-10-19(21)23)28-24(30-25)14-13-22-18-9-2-1-7-16(18)17-8-3-5-11-20(17)26(22)28/h1-15H
InChIKeyPBYJGCAJNOFRHB-UHFFFAOYSA-N
MW447.33 g/mol
LogP8.96
Rot. Bonds

About 10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene

10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene (PubChem CID 154600229) has the molecular formula C28H15BrO and a molecular weight of 447.33 g/mol. Its IUPAC name is 10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
PubChem CID154600229
Molecular FormulaC28H15BrO
Molecular Weight447.33 g/mol
Exact Mass446.03
IUPAC Name10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
SMILESBrc1cc2oc3ccc4c5ccccc5c5ccccc5c4c3c2c2ccccc12
InChIInChI=1S/C28H15BrO/c29-23-15-25-27(21-12-6-4-10-19(21)23)28-24(30-25)14-13-22-18-9-2-1-7-16(18)17-8-3-5-11-20(17)26(22)28/h1-15H
InChIKeyPBYJGCAJNOFRHB-UHFFFAOYSA-N
XLogP8.96
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.33
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene with MolForge

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Related Compounds

5,9-dibromonaphtho[2,1-b][1]benzofuran
CID 90263899
4-chloro-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene
CID 167121541
9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 155763695
N,N-diphenyl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine
CID 167121638
17-ethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
CID 89117321
19-(10-naphthalen-2-ylanthracen-9-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
CID 153472141
6-bromochrysene
CID 3014563
9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 59403826
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
4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline
CID 167121476
5-(4-bromophenyl)naphtho[2,1-b][1]benzofuran
CID 118616071
18-bromo-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 164960874

Frequently Asked Questions

What is the IUPAC name of 10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?
The IUPAC name of 10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene (CID 154600229) is 10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?
The canonical SMILES for 10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene is Brc1cc2oc3ccc4c5ccccc5c5ccccc5c4c3c2c2ccccc12.
What is the InChIKey of 10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?
The InChIKey is PBYJGCAJNOFRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15BrO/c29-23-15-25-27(21-12-6-4-10-19(21)23)28-24(30-25)14-13-22-18-9-2-1-7-16(18)17-8-3-5-11-20(17)26(22)28/h1-15H.
What are the key properties of 10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?
10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 447.33 g/mol, XLogP of 8.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 154600229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).