9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene

C38H47Br — CID 87763969

IUPAC9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
SMILESCCCCCCCCCCCCCCCCCCc1cccc2c3c4c(c(Br)ccc4cc12)-c1ccccc1-3
InChIInChI=1S/C38H47Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-20-25-33-34(29)28-30-26-27-35(39)38-32-24-19-18-23-31(32)37(33)36(30)38/h18-20,22-28H,2-17,21H2,1H3
InChIKeyLPAFAFRBSZGVHX-UHFFFAOYSA-N
MW583.70 g/mol
LogP13.21
Rot. Bonds17

About 9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene

9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene (PubChem CID 87763969) has the molecular formula C38H47Br and a molecular weight of 583.70 g/mol. Its IUPAC name is 9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene.

Molecular Properties

Compound Name9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
PubChem CID87763969
Molecular FormulaC38H47Br
Molecular Weight583.70 g/mol
Exact Mass582.29
IUPAC Name9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
SMILESCCCCCCCCCCCCCCCCCCc1cccc2c3c4c(c(Br)ccc4cc12)-c1ccccc1-3
InChIInChI=1S/C38H47Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-20-25-33-34(29)28-30-26-27-35(39)38-32-24-19-18-23-31(32)37(33)36(30)38/h18-20,22-28H,2-17,21H2,1H3
InChIKeyLPAFAFRBSZGVHX-UHFFFAOYSA-N
XLogP13.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 14402128
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CID 174490100
potassium;hydride;1-octylnaphthalene
CID 173443599
1-dodecylpentacene
CID 141370235
lithium;1-hexylanthracene;hydride
CID 174350658
azane;1-hexyl-7-methylnaphthalene
CID 174691158
4,9-dihexylpicene
CID 58426524
4,9-didodecylpicene
CID 58426566
1-hexylbenzo[a]pyrene
CID 139846085
4-bromo-1-[4-(bromomethyl)-2-octylnaphthalen-1-yl]-2-octylnaphthalene
CID 126636159
2,3-dibromo-1,8-dioctylnaphthalene
CID 101389818
1,7-di(nonyl)naphthalene
CID 173372724

Frequently Asked Questions

What is the IUPAC name of 9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The IUPAC name of 9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene (CID 87763969) is 9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene.
What is the SMILES notation for 9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The canonical SMILES for 9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene is CCCCCCCCCCCCCCCCCCc1cccc2c3c4c(c(Br)ccc4cc12)-c1ccccc1-3.
What is the InChIKey of 9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The InChIKey is LPAFAFRBSZGVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-20-25-33-34(29)28-30-26-27-35(39)38-32-24-19-18-23-31(32)37(33)36(30)38/h18-20,22-28H,2-17,21H2,1H3.
What are the key properties of 9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene has a molecular weight of 583.70 g/mol, XLogP of 13.21, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-15-octadecylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene is sourced from PubChem (CID 87763969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).