dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)-9H-fluoren-9-yl]-4-(2-isocyanophenyl)phenyl]-6-[3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(2-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate

C99H63N7O8 — CID 169035582

About dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)-9H-fluoren-9-yl]-4-(2-isocyanophenyl)phenyl]-6-[3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(2-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate

dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)-9H-fluoren-9-yl]-4-(2-isocyanophenyl)phenyl]-6-[3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(2-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate (PubChem CID 169035582) has the molecular formula C99H63N7O8 and a molecular weight of 1478.63 g/mol. Its IUPAC name is dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)-9H-fluoren-9-yl]-4-(2-isocyanophenyl)phenyl]-6-[3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(2-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)-9H-fluoren-9-yl]-4-(2-isocyanophenyl)phenyl]-6-[3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(2-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate
• PubChem CID: 169035582
• Molecular Formula: C99H63N7O8
• Molecular Weight: 1478.63 g/mol
• Exact Mass: 1477.47
• IUPAC Name: dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)-9H-fluoren-9-yl]-4-(2-isocyanophenyl)phenyl]-6-[3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(2-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate
• SMILES: [C-]#[N+]c1cccc(-c2cccc(-c3nc(-c4ccc(-c5ccccc5[N+]#[C-])cc4C4c5ccc(C(=O)OCc6ccccc6)cc5-c5cc(C(=O)OCc6ccccc6)ccc54)nc(-c4ccc(-c5ccccc5C#N)cc4-n4c5ccc(C(=O)OCc6ccccc6)cc5c5cc(C(=O)OCc6ccccc6)ccc54)n3)c2)c1
• InChI: InChI=1S/C99H63N7O8/c1-101-76-33-20-31-67(50-76)66-30-19-32-70(49-66)93-103-94(81-45-37-68(78-35-17-18-36-88(78)102-2)51-87(81)92-79-43-39-71(96(107)111-58-62-21-7-3-8-22-62)52-83(79)84-53-72(40-44-80(84)92)97(108)112-59-63-23-9-4-10-24-63)105-95(104-93)82-46-38-69(77-34-16-15-29-75(77)57-100)56-91(82)106-89-47-41-73(98(109)113-60-64-25-11-5-12-26-64)54-85(89)86-55-74(42-48-90(86)106)99(110)114-61-65-27-13-6-14-28-65/h3-56,92H,58-61H2
• InChIKey: XLVFHHJJPSGKEI-UHFFFAOYSA-N
• XLogP: 22.53
• TPSA: 181.31 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.63
LogP ≤ 5	22.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)-9H-fluoren-9-yl]-4-(2-isocyanophenyl)phenyl]-6-[3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(2-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate?

The IUPAC name of dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)-9H-fluoren-9-yl]-4-(2-isocyanophenyl)phenyl]-6-[3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(2-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate (CID 169035582) is dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)-9H-fluoren-9-yl]-4-(2-isocyanophenyl)phenyl]-6-[3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(2-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate.

What is the SMILES notation for dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)-9H-fluoren-9-yl]-4-(2-isocyanophenyl)phenyl]-6-[3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(2-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate?

The canonical SMILES for dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)-9H-fluoren-9-yl]-4-(2-isocyanophenyl)phenyl]-6-[3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(2-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate is [C-]#[N+]c1cccc(-c2cccc(-c3nc(-c4ccc(-c5ccccc5[N+]#[C-])cc4C4c5ccc(C(=O)OCc6ccccc6)cc5-c5cc(C(=O)OCc6ccccc6)ccc54)nc(-c4ccc(-c5ccccc5C#N)cc4-n4c5ccc(C(=O)OCc6ccccc6)cc5c5cc(C(=O)OCc6ccccc6)ccc54)n3)c2)c1.

What is the InChIKey of dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)-9H-fluoren-9-yl]-4-(2-isocyanophenyl)phenyl]-6-[3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(2-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate?

The InChIKey is XLVFHHJJPSGKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H63N7O8/c1-101-76-33-20-31-67(50-76)66-30-19-32-70(49-66)93-103-94(81-45-37-68(78-35-17-18-36-88(78)102-2)51-87(81)92-79-43-39-71(96(107)111-58-62-21-7-3-8-22-62)52-83(79)84-53-72(40-44-80(84)92)97(108)112-59-63-23-9-4-10-24-63)105-95(104-93)82-46-38-69(77-34-16-15-29-75(77)57-100)56-91(82)106-89-47-41-73(98(109)113-60-64-25-11-5-12-26-64)54-85(89)86-55-74(42-48-90(86)106)99(110)114-61-65-27-13-6-14-28-65/h3-56,92H,58-61H2.

What are the key properties of dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)-9H-fluoren-9-yl]-4-(2-isocyanophenyl)phenyl]-6-[3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(2-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate?

dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)-9H-fluoren-9-yl]-4-(2-isocyanophenyl)phenyl]-6-[3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(2-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate has a molecular weight of 1478.63 g/mol, XLogP of 22.53, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)-9H-fluoren-9-yl]-4-(2-isocyanophenyl)phenyl]-6-[3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(2-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate is sourced from PubChem (CID 169035582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).