2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene

C50H33N3 — CID 170652129

About 2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene

2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene (PubChem CID 170652129) has the molecular formula C50H33N3 and a molecular weight of 679.86 g/mol. Its IUPAC name is 2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene.

Molecular Properties

• Compound Name: 2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene
• PubChem CID: 170652129
• Molecular Formula: C50H33N3
• Molecular Weight: 679.86 g/mol
• Exact Mass: 679.29
• IUPAC Name: 2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(-n3c4cccc(c4)c4cccc(c4)n(-c4ccccc4)c4ccc5ccc6ccc3cc6c5c4)cc1n2-c1ccccc1
• InChI: InChI=1S/C50H33N3/c1-3-13-38(14-4-1)51-40-17-9-11-36(29-40)37-12-10-18-41(30-37)52(43-26-24-35-22-21-34-23-25-42(51)31-47(34)48(35)32-43)44-27-28-46-45-19-7-8-20-49(45)53(50(46)33-44)39-15-5-2-6-16-39/h1-33H/i7D,8D,19D,20D
• InChIKey: LFCLDVZCNYXQLN-OBYONKTJSA-N
• XLogP: 13.26
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.86
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene?

The IUPAC name of 2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene (CID 170652129) is 2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene.

What is the SMILES notation for 2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene?

The canonical SMILES for 2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(-n3c4cccc(c4)c4cccc(c4)n(-c4ccccc4)c4ccc5ccc6ccc3cc6c5c4)cc1n2-c1ccccc1.

What is the InChIKey of 2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene?

The InChIKey is LFCLDVZCNYXQLN-OBYONKTJSA-N. The full InChI is InChI=1S/C50H33N3/c1-3-13-38(14-4-1)51-40-17-9-11-36(29-40)37-12-10-18-41(30-37)52(43-26-24-35-22-21-34-23-25-42(51)31-47(34)48(35)32-43)44-27-28-46-45-19-7-8-20-49(45)53(50(46)33-44)39-15-5-2-6-16-39/h1-33H/i7D,8D,19D,20D.

What are the key properties of 2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene?

2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene has a molecular weight of 679.86 g/mol, XLogP of 13.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene is sourced from PubChem (CID 170652129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).