chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene

C98H62 — CID 174892643

IUPACchrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene
SMILESc1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C42H28.C24H12.C18H12.C14H10/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30;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;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-28H;1-12H;1-12H;1-10H
InChIKeyDVWYCUHUBQMNQP-UHFFFAOYSA-N
MW1239.57 g/mol
LogP27.87
Rot. Bonds4

About chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene

chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene (PubChem CID 174892643) has the molecular formula C98H62 and a molecular weight of 1239.57 g/mol. Its IUPAC name is chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene.

Molecular Properties

Compound Namechrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene
PubChem CID174892643
Molecular FormulaC98H62
Molecular Weight1239.57 g/mol
Exact Mass1238.49
IUPAC Namechrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene
SMILESc1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C42H28.C24H12.C18H12.C14H10/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30;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;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-28H;1-12H;1-12H;1-10H
InChIKeyDVWYCUHUBQMNQP-UHFFFAOYSA-N
XLogP27.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.57
LogP ≤ 527.87
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'}

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Related Compounds

17,24-diphenylnonacyclo[24.12.0.02,15.03,12.04,9.016,25.018,23.029,38.032,37]octatriaconta-1(26),2(15),3(12),4,6,8,10,13,16,18,20,22,24,27,29(38),30,32,34,36-nonadecaene
CID 164754288
anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene
CID 174820118
3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
CID 58453949
6-(10-phenylanthracen-9-yl)chrysene
CID 123188642
ethane;5,6,11,12-tetraphenyltetracene
CID 91142519
benzo[c]phenanthrene;chrysene
CID 161372898
benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene
CID 174918554
5,12-diphenyltetracene;5,6,11,12-tetraphenyltetracene
CID 160818251
16-(12-phenylbenzo[a]anthracen-7-yl)hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167411794
9-phenanthren-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58194514
phenanthrene;pyrene;triphenylene
CID 162115949
1,1'-biphenyl;naphthalene;phenanthrene
CID 157410235

Frequently Asked Questions

What is the IUPAC name of chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene?
The IUPAC name of chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene (CID 174892643) is chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene.
What is the SMILES notation for chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene?
The canonical SMILES for chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene is c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12.
What is the InChIKey of chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene?
The InChIKey is DVWYCUHUBQMNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28.C24H12.C18H12.C14H10/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30;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;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-28H;1-12H;1-12H;1-10H.
What are the key properties of chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene?
chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene has a molecular weight of 1239.57 g/mol, XLogP of 27.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene is sourced from PubChem (CID 174892643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).