8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene

C52H29N7 — CID 90249770

About 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene

8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene (PubChem CID 90249770) has the molecular formula C52H29N7 and a molecular weight of 751.85 g/mol. Its IUPAC name is 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene.

Molecular Properties

• Compound Name: 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
• PubChem CID: 90249770
• Molecular Formula: C52H29N7
• Molecular Weight: 751.85 g/mol
• Exact Mass: 751.25
• IUPAC Name: 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-n5c6ccc7ccc8c9c7c6c6c7c(ccc65)ccc(c79)n8-c5ccccn5)ccc43)n2)cc1
• InChI: InChI=1S/C52H29N7/c1-3-11-32(12-4-1)50-54-51(33-13-5-2-6-14-33)56-52(55-50)59-37-16-8-7-15-35(37)36-29-34(22-27-38(36)59)57-39-23-18-30-20-25-41-48-44(30)46(39)47-40(57)24-19-31-21-26-42(49(48)45(31)47)58(41)43-17-9-10-28-53-43/h1-29H
• InChIKey: GMAZMARYKPHJNF-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 66.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.85
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?

The IUPAC name of 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene (CID 90249770) is 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene.

What is the SMILES notation for 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?

The canonical SMILES for 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-n5c6ccc7ccc8c9c7c6c6c7c(ccc65)ccc(c79)n8-c5ccccn5)ccc43)n2)cc1.

What is the InChIKey of 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?

The InChIKey is GMAZMARYKPHJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N7/c1-3-11-32(12-4-1)50-54-51(33-13-5-2-6-14-33)56-52(55-50)59-37-16-8-7-15-35(37)36-29-34(22-27-38(36)59)57-39-23-18-30-20-25-41-48-44(30)46(39)47-40(57)24-19-31-21-26-42(49(48)45(31)47)58(41)43-17-9-10-28-53-43/h1-29H.

What are the key properties of 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?

8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene has a molecular weight of 751.85 g/mol, XLogP of 12.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene is sourced from PubChem (CID 90249770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).