coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene

C58H32 — CID 173356980

IUPACcoronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene
SMILESc1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1ccc2c(c1)Cc1ccc3c4ccc5c6c(ccc(c7ccc-2c1c37)c64)-c1ccccc1C5
InChIInChI=1S/C34H20.C24H12/c1-3-7-23-19(5-1)17-21-9-11-27-28-12-10-22-18-20-6-2-4-8-24(20)26-14-16-30(34(28)32(22)26)29-15-13-25(23)31(21)33(27)29;1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-16H,17-18H2;1-12H
InChIKeyOKOLRQJMCFOGLV-UHFFFAOYSA-N
MW728.89 g/mol
LogP15.80
Rot. Bonds

About coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene

coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene (PubChem CID 173356980) has the molecular formula C58H32 and a molecular weight of 728.89 g/mol. Its IUPAC name is coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene.

Molecular Properties

Compound Namecoronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene
PubChem CID173356980
Molecular FormulaC58H32
Molecular Weight728.89 g/mol
Exact Mass728.25
IUPAC Namecoronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene
SMILESc1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1ccc2c(c1)Cc1ccc3c4ccc5c6c(ccc(c7ccc-2c1c37)c64)-c1ccccc1C5
InChIInChI=1S/C34H20.C24H12/c1-3-7-23-19(5-1)17-21-9-11-27-28-12-10-22-18-20-6-2-4-8-24(20)26-14-16-30(34(28)32(22)26)29-15-13-25(23)31(21)33(27)29;1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-16H,17-18H2;1-12H
InChIKeyOKOLRQJMCFOGLV-UHFFFAOYSA-N
XLogP15.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene with MolForge

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Related Compounds

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nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4(16),5,8,10,12,14,19,21(33),22,25,27,29,31-pentadecaene
CID 59863436
hexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
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azane;9H-fluorene;hydrobromide
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CID 159057499

Frequently Asked Questions

What is the IUPAC name of coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene?
The IUPAC name of coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene (CID 173356980) is coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene.
What is the SMILES notation for coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene?
The canonical SMILES for coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene is c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1ccc2c(c1)Cc1ccc3c4ccc5c6c(ccc(c7ccc-2c1c37)c64)-c1ccccc1C5.
What is the InChIKey of coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene?
The InChIKey is OKOLRQJMCFOGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20.C24H12/c1-3-7-23-19(5-1)17-21-9-11-27-28-12-10-22-18-20-6-2-4-8-24(20)26-14-16-30(34(28)32(22)26)29-15-13-25(23)31(21)33(27)29;1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-16H,17-18H2;1-12H.
What are the key properties of coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene?
coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene has a molecular weight of 728.89 g/mol, XLogP of 15.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for coronene;nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene is sourced from PubChem (CID 173356980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).