21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]

C59H38N4 — CID 145073807

About 21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]

21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] (PubChem CID 145073807) has the molecular formula C59H38N4 and a molecular weight of 802.98 g/mol. Its IUPAC name is 21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene].

Molecular Properties

• Compound Name: 21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
• PubChem CID: 145073807
• Molecular Formula: C59H38N4
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.31
• IUPAC Name: 21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
• SMILES: C1=C(c2ccccc2)CCC(c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5ccc6c(c45)-c4ccccc4C64c5ccccc5-c5ccccc54)c3)n2)=C1
• InChI: InChI=1S/C59H38N4/c1-3-16-37(17-4-1)38-30-32-40(33-31-38)57-61-56(39-18-5-2-6-19-39)62-58(63-57)42-21-15-20-41(36-42)55-54-46(45-24-10-14-29-52(45)60-55)34-35-51-53(54)47-25-9-13-28-50(47)59(51)48-26-11-7-22-43(48)44-23-8-12-27-49(44)59/h1-30,32,34-36H,31,33H2
• InChIKey: BJGDLPOQKAFFAP-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

The IUPAC name of 21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] (CID 145073807) is 21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene].

What is the SMILES notation for 21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

The canonical SMILES for 21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] is C1=C(c2ccccc2)CCC(c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5ccc6c(c45)-c4ccccc4C64c5ccccc5-c5ccccc54)c3)n2)=C1.

What is the InChIKey of 21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

The InChIKey is BJGDLPOQKAFFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4/c1-3-16-37(17-4-1)38-30-32-40(33-31-38)57-61-56(39-18-5-2-6-19-39)62-58(63-57)42-21-15-20-41(36-42)55-54-46(45-24-10-14-29-52(45)60-55)34-35-51-53(54)47-25-9-13-28-50(47)59(51)48-26-11-7-22-43(48)44-23-8-12-27-49(44)59/h1-30,32,34-36H,31,33H2.

What are the key properties of 21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]?

21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] has a molecular weight of 802.98 g/mol, XLogP of 14.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene] is sourced from PubChem (CID 145073807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).