12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11H-benzo[a]carbazole;5H-benzo[b]carbazole;11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;naphtho[1,2-b][1]benzofuran;naphtho[2,3-b][1]benzofuran;naphtho[1,2-b][1]benzothiole;naphtho[2,3-b][1]benzothiole;12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C236H165N3O3S3 — CID 159232845

About 12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11H-benzo[a]carbazole;5H-benzo[b]carbazole;11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;naphtho[1,2-b][1]benzofuran;naphtho[2,3-b][1]benzofuran;naphtho[1,2-b][1]benzothiole;naphtho[2,3-b][1]benzothiole;12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11H-benzo[a]carbazole;5H-benzo[b]carbazole;11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;naphtho[1,2-b][1]benzofuran;naphtho[2,3-b][1]benzofuran;naphtho[1,2-b][1]benzothiole;naphtho[2,3-b][1]benzothiole;12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 159232845) has the molecular formula C236H165N3O3S3 and a molecular weight of 3187.13 g/mol. Its IUPAC name is 12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11H-benzo[a]carbazole;5H-benzo[b]carbazole;11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;naphtho[1,2-b][1]benzofuran;naphtho[2,3-b][1]benzofuran;naphtho[1,2-b][1]benzothiole;naphtho[2,3-b][1]benzothiole;12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11H-benzo[a]carbazole;5H-benzo[b]carbazole;11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;naphtho[1,2-b][1]benzofuran;naphtho[2,3-b][1]benzofuran;naphtho[1,2-b][1]benzothiole;naphtho[2,3-b][1]benzothiole;12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 159232845
• Molecular Formula: C236H165N3O3S3
• Molecular Weight: 3187.13 g/mol
• Exact Mass: 3184.20
• IUPAC Name: 12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11H-benzo[a]carbazole;5H-benzo[b]carbazole;11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;naphtho[1,2-b][1]benzofuran;naphtho[2,3-b][1]benzofuran;naphtho[1,2-b][1]benzothiole;naphtho[2,3-b][1]benzothiole;12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: CC1(C)c2ccc3ccccc3c2-c2c1ccc1ccccc21.CC1(C)c2ccccc2-c2c1ccc1ccccc21.CC1(C)c2ccccc2-c2cc3ccccc3cc21.CC1(C)c2ccccc2-c2ccc3ccccc3c21.c1ccc2c(c1)ccc1[nH]c3ccc4ccccc4c3c12.c1ccc2c(c1)ccc1c3ccccc3[nH]c21.c1ccc2c(c1)ccc1c3ccccc3oc21.c1ccc2c(c1)ccc1c3ccccc3sc21.c1ccc2c(c1)ccc1oc3ccc4ccccc4c3c12.c1ccc2c(c1)ccc1sc3ccc4ccccc4c3c12.c1ccc2cc3c(cc2c1)[nH]c1ccccc13.c1ccc2cc3c(cc2c1)oc1ccccc13.c1ccc2cc3c(cc2c1)sc1ccccc13
• InChI: InChI=1S/C23H18.C20H13N.C20H12O.C20H12S.3C19H16.2C16H11N.2C16H10O.2C16H10S/c1-23(2)19-13-11-15-7-3-5-9-17(15)21(19)22-18-10-6-4-8-16(18)12-14-20(22)23;3*1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17;1-19(2)17-10-6-5-9-15(17)16-11-13-7-3-4-8-14(13)12-18(16)19;1-19(2)17-10-6-5-9-15(17)16-12-11-13-7-3-4-8-14(13)18(16)19;1-19(2)16-10-6-5-9-15(16)18-14-8-4-3-7-13(14)11-12-17(18)19;1-2-6-12-10-16-14(9-11(12)5-1)13-7-3-4-8-15(13)17-16;1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;1-2-6-12-10-16-14(9-11(12)5-1)13-7-3-4-8-15(13)17-16;1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;1-2-6-12-10-16-14(9-11(12)5-1)13-7-3-4-8-15(13)17-16;1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h3-14H,1-2H3;1-12,21H;2*1-12H;3*3-12H,1-2H3;2*1-10,17H;4*1-10H
• InChIKey: KTCSVKZIRRAVCC-UHFFFAOYSA-N
• XLogP: 68.46
• TPSA: 86.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Heavy Atoms: 245
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3187.13
LogP ≤ 5	68.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11H-benzo[a]carbazole;5H-benzo[b]carbazole;11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;naphtho[1,2-b][1]benzofuran;naphtho[2,3-b][1]benzofuran;naphtho[1,2-b][1]benzothiole;naphtho[2,3-b][1]benzothiole;12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11H-benzo[a]carbazole;5H-benzo[b]carbazole;11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;naphtho[1,2-b][1]benzofuran;naphtho[2,3-b][1]benzofuran;naphtho[1,2-b][1]benzothiole;naphtho[2,3-b][1]benzothiole;12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 159232845) is 12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11H-benzo[a]carbazole;5H-benzo[b]carbazole;11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;naphtho[1,2-b][1]benzofuran;naphtho[2,3-b][1]benzofuran;naphtho[1,2-b][1]benzothiole;naphtho[2,3-b][1]benzothiole;12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11H-benzo[a]carbazole;5H-benzo[b]carbazole;11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;naphtho[1,2-b][1]benzofuran;naphtho[2,3-b][1]benzofuran;naphtho[1,2-b][1]benzothiole;naphtho[2,3-b][1]benzothiole;12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11H-benzo[a]carbazole;5H-benzo[b]carbazole;11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;naphtho[1,2-b][1]benzofuran;naphtho[2,3-b][1]benzofuran;naphtho[1,2-b][1]benzothiole;naphtho[2,3-b][1]benzothiole;12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is CC1(C)c2ccc3ccccc3c2-c2c1ccc1ccccc21.CC1(C)c2ccccc2-c2c1ccc1ccccc21.CC1(C)c2ccccc2-c2cc3ccccc3cc21.CC1(C)c2ccccc2-c2ccc3ccccc3c21.c1ccc2c(c1)ccc1[nH]c3ccc4ccccc4c3c12.c1ccc2c(c1)ccc1c3ccccc3[nH]c21.c1ccc2c(c1)ccc1c3ccccc3oc21.c1ccc2c(c1)ccc1c3ccccc3sc21.c1ccc2c(c1)ccc1oc3ccc4ccccc4c3c12.c1ccc2c(c1)ccc1sc3ccc4ccccc4c3c12.c1ccc2cc3c(cc2c1)[nH]c1ccccc13.c1ccc2cc3c(cc2c1)oc1ccccc13.c1ccc2cc3c(cc2c1)sc1ccccc13.

What is the InChIKey of 12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11H-benzo[a]carbazole;5H-benzo[b]carbazole;11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;naphtho[1,2-b][1]benzofuran;naphtho[2,3-b][1]benzofuran;naphtho[1,2-b][1]benzothiole;naphtho[2,3-b][1]benzothiole;12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is KTCSVKZIRRAVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18.C20H13N.C20H12O.C20H12S.3C19H16.2C16H11N.2C16H10O.2C16H10S/c1-23(2)19-13-11-15-7-3-5-9-17(15)21(19)22-18-10-6-4-8-16(18)12-14-20(22)23;3*1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17;1-19(2)17-10-6-5-9-15(17)16-11-13-7-3-4-8-14(13)12-18(16)19;1-19(2)17-10-6-5-9-15(17)16-12-11-13-7-3-4-8-14(13)18(16)19;1-19(2)16-10-6-5-9-15(16)18-14-8-4-3-7-13(14)11-12-17(18)19;1-2-6-12-10-16-14(9-11(12)5-1)13-7-3-4-8-15(13)17-16;1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;1-2-6-12-10-16-14(9-11(12)5-1)13-7-3-4-8-15(13)17-16;1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;1-2-6-12-10-16-14(9-11(12)5-1)13-7-3-4-8-15(13)17-16;1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h3-14H,1-2H3;1-12,21H;2*1-12H;3*3-12H,1-2H3;2*1-10,17H;4*1-10H.

What are the key properties of 12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11H-benzo[a]carbazole;5H-benzo[b]carbazole;11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;naphtho[1,2-b][1]benzofuran;naphtho[2,3-b][1]benzofuran;naphtho[1,2-b][1]benzothiole;naphtho[2,3-b][1]benzothiole;12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11H-benzo[a]carbazole;5H-benzo[b]carbazole;11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;naphtho[1,2-b][1]benzofuran;naphtho[2,3-b][1]benzofuran;naphtho[1,2-b][1]benzothiole;naphtho[2,3-b][1]benzothiole;12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 3187.13 g/mol, XLogP of 68.46, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11H-benzo[a]carbazole;5H-benzo[b]carbazole;11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;naphtho[1,2-b][1]benzofuran;naphtho[2,3-b][1]benzofuran;naphtho[1,2-b][1]benzothiole;naphtho[2,3-b][1]benzothiole;12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 159232845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).