6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

C25H16Br2 — CID 58219924

IUPAC6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
SMILESCC1(C)c2cc(Br)ccc2-c2c1cc1ccc3c(Br)ccc4ccc2c1c43
InChIInChI=1S/C25H16Br2/c1-25(2)19-12-15(26)6-9-16(19)24-18-8-3-13-5-10-21(27)17-7-4-14(11-20(24)25)23(18)22(13)17/h3-12H,1-2H3
InChIKeyCAPSNQVSJLDIFU-UHFFFAOYSA-N
MW476.21 g/mol
LogP8.42
Rot. Bonds

About 6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (PubChem CID 58219924) has the molecular formula C25H16Br2 and a molecular weight of 476.21 g/mol. Its IUPAC name is 6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.

Molecular Properties

Compound Name6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
PubChem CID58219924
Molecular FormulaC25H16Br2
Molecular Weight476.21 g/mol
Exact Mass473.96
IUPAC Name6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
SMILESCC1(C)c2cc(Br)ccc2-c2c1cc1ccc3c(Br)ccc4ccc2c1c43
InChIInChI=1S/C25H16Br2/c1-25(2)19-12-15(26)6-9-16(19)24-18-8-3-13-5-10-21(27)17-7-4-14(11-20(24)25)23(18)22(13)17/h3-12H,1-2H3
InChIKeyCAPSNQVSJLDIFU-UHFFFAOYSA-N
XLogP8.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.21
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene with MolForge

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Related Compounds

9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 58219949
2-(9-bromo-7,7-dimethylbenzo[c]fluoren-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 143729801
1,8-dibromopyrene
CID 158350573
17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
CID 58402162
9-bromo-7,7-dimethylbenzo[a]phenalene
CID 118532943
6-(11,11-dimethylbenzo[a]fluoren-8-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 142362875
3,9-dibromo-11,11-dimethylbenzo[a]fluorene;5,9-dibromo-11,11-dimethylbenzo[a]fluorene;2,8-dibromo-11,11-dimethylbenzo[b]fluorene
CID 158333751
2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine
CID 58261396
17-tert-butyl-N,N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaen-6-amine
CID 58402179
2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine
CID 58402156
N-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 90224378
2,2'-bis(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)-9,9'-spirobi[fluorene]
CID 170533763

Frequently Asked Questions

What is the IUPAC name of 6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?
The IUPAC name of 6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (CID 58219924) is 6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.
What is the SMILES notation for 6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?
The canonical SMILES for 6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is CC1(C)c2cc(Br)ccc2-c2c1cc1ccc3c(Br)ccc4ccc2c1c43.
What is the InChIKey of 6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?
The InChIKey is CAPSNQVSJLDIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Br2/c1-25(2)19-12-15(26)6-9-16(19)24-18-8-3-13-5-10-21(27)17-7-4-14(11-20(24)25)23(18)22(13)17/h3-12H,1-2H3.
What are the key properties of 6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?
6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene has a molecular weight of 476.21 g/mol, XLogP of 8.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-dibromo-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is sourced from PubChem (CID 58219924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).