12,18-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-15-dibenzothiophen-1-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene

C72H37N3S3 — CID 146987631

About 12,18-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-15-dibenzothiophen-1-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene

12,18-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-15-dibenzothiophen-1-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene (PubChem CID 146987631) has the molecular formula C72H37N3S3 and a molecular weight of 1040.31 g/mol. Its IUPAC name is 12,18-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-15-dibenzothiophen-1-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene.

Molecular Properties

• Compound Name: 12,18-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-15-dibenzothiophen-1-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
• PubChem CID: 146987631
• Molecular Formula: C72H37N3S3
• Molecular Weight: 1040.31 g/mol
• Exact Mass: 1039.21
• IUPAC Name: 12,18-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-15-dibenzothiophen-1-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
• SMILES: c1ccc2c(c1)sc1cccc(-n3c4cc(-c5ccc6c(c5)c5cccc7c8ccccc8n6c75)c5c6ccccc6sc5c4c4c5c(sc6ccccc65)c(-c5ccc6c(c5)c5cccc7c8ccccc8n6c75)cc43)c12
• InChI: InChI=1S/C72H37N3S3/c1-6-23-53-40(14-1)42-19-11-21-44-51-34-38(30-32-55(51)74(53)69(42)44)49-36-59-68(72-64(49)46-16-3-9-27-61(46)78-72)67-58(73(59)57-25-13-29-63-65(57)47-17-4-8-26-60(47)76-63)37-50(71-66(67)48-18-5-10-28-62(48)77-71)39-31-33-56-52(35-39)45-22-12-20-43-41-15-2-7-24-54(41)75(56)70(43)45/h1-37H
• InChIKey: APOMAFOAYBOZBW-UHFFFAOYSA-N
• XLogP: 21.52
• TPSA: 13.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.31
LogP ≤ 5	21.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12,18-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-15-dibenzothiophen-1-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

The IUPAC name of 12,18-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-15-dibenzothiophen-1-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene (CID 146987631) is 12,18-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-15-dibenzothiophen-1-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene.

What is the SMILES notation for 12,18-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-15-dibenzothiophen-1-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

The canonical SMILES for 12,18-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-15-dibenzothiophen-1-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene is c1ccc2c(c1)sc1cccc(-n3c4cc(-c5ccc6c(c5)c5cccc7c8ccccc8n6c75)c5c6ccccc6sc5c4c4c5c(sc6ccccc65)c(-c5ccc6c(c5)c5cccc7c8ccccc8n6c75)cc43)c12.

What is the InChIKey of 12,18-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-15-dibenzothiophen-1-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

The InChIKey is APOMAFOAYBOZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H37N3S3/c1-6-23-53-40(14-1)42-19-11-21-44-51-34-38(30-32-55(51)74(53)69(42)44)49-36-59-68(72-64(49)46-16-3-9-27-61(46)78-72)67-58(73(59)57-25-13-29-63-65(57)47-17-4-8-26-60(47)76-63)37-50(71-66(67)48-18-5-10-28-62(48)77-71)39-31-33-56-52(35-39)45-22-12-20-43-41-15-2-7-24-54(41)75(56)70(43)45/h1-37H.

What are the key properties of 12,18-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-15-dibenzothiophen-1-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

12,18-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-15-dibenzothiophen-1-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene has a molecular weight of 1040.31 g/mol, XLogP of 21.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-15-dibenzothiophen-1-yl-10,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene is sourced from PubChem (CID 146987631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).