6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

C48H36Br2 — CID 76603988

IUPAC6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCC1(C)c2cc(C=Cc3ccc(Br)cc3)c3ccccc3c2-c2ccc3c(c21)C(C)(C)c1cc(C=Cc2ccc(Br)cc2)c2ccccc2c1-3
InChIInChI=1S/C48H36Br2/c1-47(2)41-27-31(19-13-29-15-21-33(49)22-16-29)35-9-5-7-11-37(35)43(41)39-25-26-40-44-38-12-8-6-10-36(38)32(20-14-30-17-23-34(50)24-18-30)28-42(44)48(3,4)46(40)45(39)47/h5-28H,1-4H3
InChIKeyDFWFHUWWGQBVIK-UHFFFAOYSA-N
MW772.62 g/mol
LogP14.47
Rot. Bonds4

About 6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (PubChem CID 76603988) has the molecular formula C48H36Br2 and a molecular weight of 772.62 g/mol. Its IUPAC name is 6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
PubChem CID76603988
Molecular FormulaC48H36Br2
Molecular Weight772.62 g/mol
Exact Mass770.12
IUPAC Name6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCC1(C)c2cc(C=Cc3ccc(Br)cc3)c3ccccc3c2-c2ccc3c(c21)C(C)(C)c1cc(C=Cc2ccc(Br)cc2)c2ccccc2c1-3
InChIInChI=1S/C48H36Br2/c1-47(2)41-27-31(19-13-29-15-21-33(49)22-16-29)35-9-5-7-11-37(35)43(41)39-25-26-40-44-38-12-8-6-10-36(38)32(20-14-30-17-23-34(50)24-18-30)28-42(44)48(3,4)46(40)45(39)47/h5-28H,1-4H3
InChIKeyDFWFHUWWGQBVIK-UHFFFAOYSA-N
XLogP14.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.62
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

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9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene
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5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
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Frequently Asked Questions

What is the IUPAC name of 6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (CID 76603988) is 6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is CC1(C)c2cc(C=Cc3ccc(Br)cc3)c3ccccc3c2-c2ccc3c(c21)C(C)(C)c1cc(C=Cc2ccc(Br)cc2)c2ccccc2c1-3.
What is the InChIKey of 6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The InChIKey is DFWFHUWWGQBVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36Br2/c1-47(2)41-27-31(19-13-29-15-21-33(49)22-16-29)35-9-5-7-11-37(35)43(41)39-25-26-40-44-38-12-8-6-10-36(38)32(20-14-30-17-23-34(50)24-18-30)28-42(44)48(3,4)46(40)45(39)47/h5-28H,1-4H3.
What are the key properties of 6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene has a molecular weight of 772.62 g/mol, XLogP of 14.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,25-bis[2-(4-bromophenyl)ethenyl]-3,3,28,28-tetramethylheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 76603988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).