9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole

C45H30N4S2 — CID 163869835

About 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole

9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole (PubChem CID 163869835) has the molecular formula C45H30N4S2 and a molecular weight of 690.90 g/mol. Its IUPAC name is 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole
• PubChem CID: 163869835
• Molecular Formula: C45H30N4S2
• Molecular Weight: 690.90 g/mol
• Exact Mass: 690.19
• IUPAC Name: 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole
• SMILES: c1ccc(-c2ccc(C3NC(n4c5ccccc5c5ccccc54)=NC(c4ccc5c(c4)sc4c5ccc5c6ccccc6sc54)N3)cc2)cc1
• InChI: InChI=1S/C45H30N4S2/c1-2-10-27(11-3-1)28-18-20-29(21-19-28)43-46-44(48-45(47-43)49-37-15-7-4-12-31(37)32-13-5-8-16-38(32)49)30-22-23-34-36-25-24-35-33-14-6-9-17-39(33)50-41(35)42(36)51-40(34)26-30/h1-26,43-44,46H,(H,47,48)
• InChIKey: PJVKKMJZJSAMNA-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 41.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.90
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole?

The IUPAC name of 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole (CID 163869835) is 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole.

What is the SMILES notation for 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole?

The canonical SMILES for 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole is c1ccc(-c2ccc(C3NC(n4c5ccccc5c5ccccc54)=NC(c4ccc5c(c4)sc4c5ccc5c6ccccc6sc54)N3)cc2)cc1.

What is the InChIKey of 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole?

The InChIKey is PJVKKMJZJSAMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4S2/c1-2-10-27(11-3-1)28-18-20-29(21-19-28)43-46-44(48-45(47-43)49-37-15-7-4-12-31(37)32-13-5-8-16-38(32)49)30-22-23-34-36-25-24-35-33-14-6-9-17-39(33)50-41(35)42(36)51-40(34)26-30/h1-26,43-44,46H,(H,47,48).

What are the key properties of 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole?

9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole has a molecular weight of 690.90 g/mol, XLogP of 11.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole is sourced from PubChem (CID 163869835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).