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

C86H50 — CID 165012691

About 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

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 (PubChem CID 165012691) has the molecular formula C86H50 and a molecular weight of 1083.35 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165012691
• Molecular Formula: C86H50
• Molecular Weight: 1083.35 g/mol
• Exact Mass: 1082.39
• IUPAC Name: 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
• SMILES: c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56.c1ccc2c(c1)-c1ccc3ccc4cccc5cc-2c1c3c45.c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34.c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12
• InChI: InChI=1S/2C22H12.C22H14.C20H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18;1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15;1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22;1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h2*1-12H;1-14H;1-12H
• InChIKey: JYDGMJFPMMBCAQ-UHFFFAOYSA-N
• XLogP: 24.60
• TPSA: 0.00 Ų
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.35
LogP ≤ 5	24.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56.c1ccc2c(c1)-c1ccc3ccc4cccc5cc-2c1c3c45.c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34.c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12.

What is the InChIKey of 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?

The InChIKey is JYDGMJFPMMBCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H12.C22H14.C20H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18;1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15;1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22;1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h2*1-12H;1-14H;1-12H.

What are the key properties of 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?

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 has a molecular weight of 1083.35 g/mol, XLogP of 24.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 165012691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).