3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C21H13Br — CID 159448071

IUPAC3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESBrc1cc2ccccc2c2c1-c1ccc3ccccc3c1C2
InChIInChI=1S/C21H13Br/c22-20-11-14-6-2-4-8-16(14)19-12-18-15-7-3-1-5-13(15)9-10-17(18)21(19)20/h1-11H,12H2
InChIKeySXTBCXVUGDDDRD-UHFFFAOYSA-N
MW345.24 g/mol
LogP6.33
Rot. Bonds

About 3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 159448071) has the molecular formula C21H13Br and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID159448071
Molecular FormulaC21H13Br
Molecular Weight345.24 g/mol
Exact Mass344.02
IUPAC Name3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESBrc1cc2ccccc2c2c1-c1ccc3ccccc3c1C2
InChIInChI=1S/C21H13Br/c22-20-11-14-6-2-4-8-16(14)19-12-18-15-7-3-1-5-13(15)9-10-17(18)21(19)20/h1-11H,12H2
InChIKeySXTBCXVUGDDDRD-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

undecacyclo[22.18.0.02,21.04,20.05,17.07,16.08,13.025,41.027,39.029,38.030,35]dotetraconta-1(24),2(21),4(20),5(17),7(16),8,10,12,14,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene
CID 158563548
8-methylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene
CID 159418774
heptacyclo[15.12.0.02,15.05,14.06,11.018,27.020,25]nonacosa-1(17),2(15),3,5(14),6,8,10,12,18,20,22,24,26,28-tetradecaene
CID 59742046
decacyclo[18.18.0.02,17.04,16.05,13.07,12.021,37.024,36.025,34.028,33]octatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(37),22,24(36),25(34),26,28,30,32-heptadecaene
CID 160943205
2-[3,5-bis(1-bromonaphthalen-2-yl)phenyl]-1-bromonaphthalene
CID 71484457
decacyclo[18.18.0.02,18.05,17.06,15.09,14.022,37.023,35.025,33.027,32]octatriaconta-1(20),2(18),3,5(17),6(15),7,9,11,13,21,23(35),24,27,29,31,33,37-heptadecaene
CID 160943203
15-methyl-16-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1,3(12),4,6,8,10,14,16,18,20,22,24,26,28-tetradecaene
CID 126501058
naphtho[1,2-b]phenanthrene
CID 5889
10-bromo-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 134182573
28-thiaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene
CID 161448851
1-bromo-2-nitrobenzene;3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane;heptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;3-(2-nitrophenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,4,5,5-tetramethyl-2-(3-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane;triphenylphosphane
CID 159448070
10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 102339907

Frequently Asked Questions

What is the IUPAC name of 3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 159448071) is 3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is Brc1cc2ccccc2c2c1-c1ccc3ccccc3c1C2.
What is the InChIKey of 3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is SXTBCXVUGDDDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br/c22-20-11-14-6-2-4-8-16(14)19-12-18-15-7-3-1-5-13(15)9-10-17(18)21(19)20/h1-11H,12H2.
What are the key properties of 3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 345.24 g/mol, XLogP of 6.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 159448071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).