9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene]

C49H34N4 — CID 163786674

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene]

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene] (PubChem CID 163786674) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene].

Molecular Properties

• Compound Name: 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene]
• PubChem CID: 163786674
• Molecular Formula: C49H34N4
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.28
• IUPAC Name: 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene]
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-c3c2ccc2c3c3ccccc3n2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc21
• InChI: InChI=1S/C49H34N4/c1-48(2)36-24-12-14-26-38(36)49(39-27-15-13-25-37(39)48)35-23-11-9-21-33(35)43-40(49)29-30-42-44(43)34-22-10-16-28-41(34)53(42)47-51-45(31-17-5-3-6-18-31)50-46(52-47)32-19-7-4-8-20-32/h3-30H,1-2H3
• InChIKey: MTDVBAQKRMCOTQ-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene]?

The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene] (CID 163786674) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene].

What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene]?

The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene] is CC1(C)c2ccccc2C2(c3ccccc3-c3c2ccc2c3c3ccccc3n2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc21.

What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene]?

The InChIKey is MTDVBAQKRMCOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-48(2)36-24-12-14-26-38(36)49(39-27-15-13-25-37(39)48)35-23-11-9-21-33(35)43-40(49)29-30-42-44(43)34-22-10-16-28-41(34)53(42)47-51-45(31-17-5-3-6-18-31)50-46(52-47)32-19-7-4-8-20-32/h3-30H,1-2H3.

What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene]?

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene] has a molecular weight of 678.84 g/mol, XLogP of 11.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene] is sourced from PubChem (CID 163786674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).