benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene

C76H50 — CID 159525445

IUPACbenzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene
SMILESc1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)-c1cccc3cccc-2c13.c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1
InChIInChI=1S/C20H12.2C16H10.C14H10.C10H8/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-10-8-4-3-7-9(10)5-1/h1-12H;2*1-10H;1-10H;1-8H
InChIKeyMCHZYDDFRZZBLM-UHFFFAOYSA-N
MW963.24 g/mol
LogP21.64
Rot. Bonds

About benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene

benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene (PubChem CID 159525445) has the molecular formula C76H50 and a molecular weight of 963.24 g/mol. Its IUPAC name is benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene.

Molecular Properties

Compound Namebenzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene
PubChem CID159525445
Molecular FormulaC76H50
Molecular Weight963.24 g/mol
Exact Mass962.39
IUPAC Namebenzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene
SMILESc1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)-c1cccc3cccc-2c13.c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1
InChIInChI=1S/C20H12.2C16H10.C14H10.C10H8/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-10-8-4-3-7-9(10)5-1/h1-12H;2*1-10H;1-10H;1-8H
InChIKeyMCHZYDDFRZZBLM-UHFFFAOYSA-N
XLogP21.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.24
LogP ≤ 521.64
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

anthracene;benzene;benzo[a]pyrene;benzo[c]phenanthrene;chrysene;coronene;fluoranthene;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;naphthalene;perylene;phenanthrene;pyrene
CID 161323671
benzo[a]pyrene;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;naphtho[1,2-b]phenanthrene
CID 165012691
benzo[a]pyrene;benzo[k]fluoranthene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;naphtho[1,2-b]phenanthrene;pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 172768379
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922
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
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.022,27]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21(30),22,24,26,28-hexadecaene
CID 21083013
octacyclo[19.7.1.12,6.03,20.04,17.05,14.08,13.025,29]triaconta-1(28),2(30),3(20),4(17),5(14),6,8,10,12,15,18,21,23,25(29),26-pentadecaene
CID 21082965
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
acenaphthylene;anthracene;benzo[c]phenanthrene;chrysene;coronene;1,2-dihydroacenaphthylene;fluoranthene;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;naphthalene;pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene;perylene;phenanthrene;pyrene
CID 157163484
decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2(26),3,5,7(36),8(21),9(18),10(15),11,13,16,19,22,24,27,29,31(35),32-octadecaene;decacyclo[20.14.1.14,15.02,20.05,14.07,12.023,32.025,30.033,37.019,38]octatriaconta-1(36),2(20),3,5,7,9,11,13,15(38),16,18,21,23,25,27,29,31,33(37),34-nonadecaene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;octacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene;octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene;octacyclo[24.3.1.02,15.04,13.06,11.016,29.019,28.022,27]triaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25-pentadecaene;undecacyclo[25.11.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,39.032,37]tetraconta-1(38),2(26),3,5,7(40),8(21),9(18),10(15),11,13,16,19,22,24,27,29,31(39),32,34,36-icosaene
CID 161200704
anthracene;benzene;coronene;naphthalene;perylene;phenanthrene;pyrene;triphenylene
CID 159284619

Frequently Asked Questions

What is the IUPAC name of benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene?
The IUPAC name of benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene (CID 159525445) is benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene.
What is the SMILES notation for benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene?
The canonical SMILES for benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene is c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)-c1cccc3cccc-2c13.c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.
What is the InChIKey of benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene?
The InChIKey is MCHZYDDFRZZBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12.2C16H10.C14H10.C10H8/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-10-8-4-3-7-9(10)5-1/h1-12H;2*1-10H;1-10H;1-8H.
What are the key properties of benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene?
benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene has a molecular weight of 963.24 g/mol, XLogP of 21.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene is sourced from PubChem (CID 159525445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).