7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene

C39H24Br2 — CID 172757780

IUPAC7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
SMILESBrc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc3c(cc1-2)c(-c1ccccc1)cc1cc(Br)ccc13
InChIInChI=1S/C39H24Br2/c40-29-16-18-31-26(20-29)21-33(25-10-4-1-5-11-25)34-23-36-32-19-17-30(41)22-37(32)39(38(36)24-35(31)34,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-24H
InChIKeyLGMWTWQGCSYQBA-UHFFFAOYSA-N
MW652.43 g/mol
LogP11.55
Rot. Bonds3

About 7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene

7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene (PubChem CID 172757780) has the molecular formula C39H24Br2 and a molecular weight of 652.43 g/mol. Its IUPAC name is 7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene.

Molecular Properties

Compound Name7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
PubChem CID172757780
Molecular FormulaC39H24Br2
Molecular Weight652.43 g/mol
Exact Mass650.02
IUPAC Name7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
SMILESBrc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc3c(cc1-2)c(-c1ccccc1)cc1cc(Br)ccc13
InChIInChI=1S/C39H24Br2/c40-29-16-18-31-26(20-29)21-33(25-10-4-1-5-11-25)34-23-36-32-19-17-30(41)22-37(32)39(38(36)24-35(31)34,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-24H
InChIKeyLGMWTWQGCSYQBA-UHFFFAOYSA-N
XLogP11.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.43
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene with MolForge

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Related Compounds

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CID 58795230
2-bromo-10,10-diphenylspiro[anthracene-9,9'-fluorene]
CID 142567718
N-(9,9-diphenylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)triphenylen-2-amine
CID 142567575
9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene
CID 59755306
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CID 123590616
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CID 142691015

Frequently Asked Questions

What is the IUPAC name of 7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene?
The IUPAC name of 7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene (CID 172757780) is 7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene.
What is the SMILES notation for 7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene?
The canonical SMILES for 7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene is Brc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc3c(cc1-2)c(-c1ccccc1)cc1cc(Br)ccc13.
What is the InChIKey of 7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene?
The InChIKey is LGMWTWQGCSYQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24Br2/c40-29-16-18-31-26(20-29)21-33(25-10-4-1-5-11-25)34-23-36-32-19-17-30(41)22-37(32)39(38(36)24-35(31)34,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-24H.
What are the key properties of 7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene?
7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene has a molecular weight of 652.43 g/mol, XLogP of 11.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dibromo-10,10,21-triphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene is sourced from PubChem (CID 172757780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).