14-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C54H42N6O — CID 170533137

About 14-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 170533137) has the molecular formula C54H42N6O and a molecular weight of 790.97 g/mol. Its IUPAC name is 14-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 170533137
• Molecular Formula: C54H42N6O
• Molecular Weight: 790.97 g/mol
• Exact Mass: 790.34
• IUPAC Name: 14-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2nc(-c3ccccc3)nc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)n2)c1
• InChI: InChI=1S/C54H42N6O/c1-53(2,3)33-21-24-42-38(29-33)39-30-34(54(4,5)6)22-25-43(39)60(42)52-57-50(32-15-9-8-10-16-32)56-51(58-52)40-31-35(55-7)23-26-44(40)59-41-19-13-11-17-36(41)48-45(59)27-28-47-49(48)37-18-12-14-20-46(37)61-47/h8-31H,1-6H3
• InChIKey: YOMYMXZLNCTRRS-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 66.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.97
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 14-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 170533137) is 14-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

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

The canonical SMILES for 14-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is [C-]#[N+]c1ccc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2nc(-c3ccccc3)nc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)n2)c1.

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

The InChIKey is YOMYMXZLNCTRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N6O/c1-53(2,3)33-21-24-42-38(29-33)39-30-34(54(4,5)6)22-25-43(39)60(42)52-57-50(32-15-9-8-10-16-32)56-51(58-52)40-31-35(55-7)23-26-44(40)59-41-19-13-11-17-36(41)48-45(59)27-28-47-49(48)37-18-12-14-20-46(37)61-47/h8-31H,1-6H3.

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

14-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 790.97 g/mol, XLogP of 14.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 170533137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).