12-[1-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C69H39N5S2 — CID 155039262

About 12-[1-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

12-[1-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 155039262) has the molecular formula C69H39N5S2 and a molecular weight of 1002.24 g/mol. Its IUPAC name is 12-[1-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[1-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• PubChem CID: 155039262
• Molecular Formula: C69H39N5S2
• Molecular Weight: 1002.24 g/mol
• Exact Mass: 1001.26
• IUPAC Name: 12-[1-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• SMILES: c1ccc(-n2c3ccccc3c3c(-c4nc(-c5cccc6sc7ccccc7c56)nc(-c5ccc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)c6sc7cc8ccccc8cc7c56)n4)cccc32)cc1
• InChI: InChI=1S/C69H39N5S2/c1-2-21-45(22-3-1)73-55-28-12-10-24-48(55)62-50(26-14-29-56(62)73)67-70-68(51-27-15-31-60-63(51)49-25-11-13-30-59(49)75-60)72-69(71-67)52-34-35-57(66-64(52)54-37-42-18-5-7-20-44(42)39-61(54)76-66)74-58-38-43-19-6-4-17-41(43)36-53(58)47-33-32-40-16-8-9-23-46(40)65(47)74/h1-39H
• InChIKey: MOIJHFPIYUVODW-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 48.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.24
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-[1-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The IUPAC name of 12-[1-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 155039262) is 12-[1-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

What is the SMILES notation for 12-[1-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The canonical SMILES for 12-[1-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is c1ccc(-n2c3ccccc3c3c(-c4nc(-c5cccc6sc7ccccc7c56)nc(-c5ccc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)c6sc7cc8ccccc8cc7c56)n4)cccc32)cc1.

What is the InChIKey of 12-[1-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The InChIKey is MOIJHFPIYUVODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H39N5S2/c1-2-21-45(22-3-1)73-55-28-12-10-24-48(55)62-50(26-14-29-56(62)73)67-70-68(51-27-15-31-60-63(51)49-25-11-13-30-59(49)75-60)72-69(71-67)52-34-35-57(66-64(52)54-37-42-18-5-7-20-44(42)39-61(54)76-66)74-58-38-43-19-6-4-17-41(43)36-53(58)47-33-32-40-16-8-9-23-46(40)65(47)74/h1-39H.

What are the key properties of 12-[1-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

12-[1-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 1002.24 g/mol, XLogP of 19.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 155039262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).