anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene

C125H86 — CID 160670506

IUPACanthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene
SMILESCC1(C)c2ccccc2-c2c1c1ccccc1c1ccccc21.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3cc4ccccc4cc3cc2c1.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C23H18.C22H14.2C18H12.C16H10.2C14H10/c1-23(2)20-14-8-7-13-19(20)21-17-11-5-3-9-15(17)16-10-4-6-12-18(16)22(21)23;1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h3-14H,1-2H3;1-14H;2*1-12H;1-10H;2*1-10H
InChIKeyRMWGKPVMFAEKQE-UHFFFAOYSA-N
MW1588.06 g/mol
LogP35.46
Rot. Bonds

About anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene

anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene (PubChem CID 160670506) has the molecular formula C125H86 and a molecular weight of 1588.06 g/mol. Its IUPAC name is anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene.

Molecular Properties

Compound Nameanthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene
PubChem CID160670506
Molecular FormulaC125H86
Molecular Weight1588.06 g/mol
Exact Mass1586.67
IUPAC Nameanthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene
SMILESCC1(C)c2ccccc2-c2c1c1ccccc1c1ccccc21.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3cc4ccccc4cc3cc2c1.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C23H18.C22H14.2C18H12.C16H10.2C14H10/c1-23(2)20-14-8-7-13-19(20)21-17-11-5-3-9-15(17)16-10-4-6-12-18(16)22(21)23;1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h3-14H,1-2H3;1-14H;2*1-12H;1-10H;2*1-10H
InChIKeyRMWGKPVMFAEKQE-UHFFFAOYSA-N
XLogP35.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001588.06
LogP ≤ 535.46
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 anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene with MolForge

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Frequently Asked Questions

What is the IUPAC name of anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene?
The IUPAC name of anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene (CID 160670506) is anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene.
What is the SMILES notation for anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene?
The canonical SMILES for anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene is CC1(C)c2ccccc2-c2c1c1ccccc1c1ccccc21.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3cc4ccccc4cc3cc2c1.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene?
The InChIKey is RMWGKPVMFAEKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18.C22H14.2C18H12.C16H10.2C14H10/c1-23(2)20-14-8-7-13-19(20)21-17-11-5-3-9-15(17)16-10-4-6-12-18(16)22(21)23;1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h3-14H,1-2H3;1-14H;2*1-12H;1-10H;2*1-10H.
What are the key properties of anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene?
anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene has a molecular weight of 1588.06 g/mol, XLogP of 35.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene is sourced from PubChem (CID 160670506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).