benzo[c]phenanthrene;chrysene

C90H60 — CID 161372898

IUPACbenzo[c]phenanthrene;chrysene
SMILESc1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccc3ccccc3c12.c1ccc2c(c1)ccc1ccc3ccccc3c12.c1ccc2c(c1)ccc1ccc3ccccc3c12
InChIInChI=1S/5C18H12/c3*1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16;2*1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h5*1-12H
InChIKeyVQRULYODUNJYFY-UHFFFAOYSA-N
MW1141.47 g/mol
LogP25.73
Rot. Bonds

About benzo[c]phenanthrene;chrysene

benzo[c]phenanthrene;chrysene (PubChem CID 161372898) has the molecular formula C90H60 and a molecular weight of 1141.47 g/mol. Its IUPAC name is benzo[c]phenanthrene;chrysene.

Molecular Properties

Compound Namebenzo[c]phenanthrene;chrysene
PubChem CID161372898
Molecular FormulaC90H60
Molecular Weight1141.47 g/mol
Exact Mass1140.47
IUPAC Namebenzo[c]phenanthrene;chrysene
SMILESc1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccc3ccccc3c12.c1ccc2c(c1)ccc1ccc3ccccc3c12.c1ccc2c(c1)ccc1ccc3ccccc3c12
InChIInChI=1S/5C18H12/c3*1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16;2*1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h5*1-12H
InChIKeyVQRULYODUNJYFY-UHFFFAOYSA-N
XLogP25.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.47
LogP ≤ 525.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
phenanthrene;pyrene;triphenylene
CID 162115949
chrysene;iron
CID 157379031
ethene;picene
CID 175286520
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene
CID 162052721
2-(trifluoromethyl)benzo[c]phenanthrene
CID 44623566
phenanthrene;sulfane
CID 159172584
phenanthrene;phosphane
CID 161431298
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene
CID 59760658

Frequently Asked Questions

What is the IUPAC name of benzo[c]phenanthrene;chrysene?
The IUPAC name of benzo[c]phenanthrene;chrysene (CID 161372898) is benzo[c]phenanthrene;chrysene.
What is the SMILES notation for benzo[c]phenanthrene;chrysene?
The canonical SMILES for benzo[c]phenanthrene;chrysene is c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccc3ccccc3c12.c1ccc2c(c1)ccc1ccc3ccccc3c12.c1ccc2c(c1)ccc1ccc3ccccc3c12.
What is the InChIKey of benzo[c]phenanthrene;chrysene?
The InChIKey is VQRULYODUNJYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/5C18H12/c3*1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16;2*1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h5*1-12H.
What are the key properties of benzo[c]phenanthrene;chrysene?
benzo[c]phenanthrene;chrysene has a molecular weight of 1141.47 g/mol, XLogP of 25.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[c]phenanthrene;chrysene is sourced from PubChem (CID 161372898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).