7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine

C52H33N3S — CID 164839404

About 7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine

7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine (PubChem CID 164839404) has the molecular formula C52H33N3S and a molecular weight of 731.92 g/mol. Its IUPAC name is 7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine.

Molecular Properties

• Compound Name: 7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
• PubChem CID: 164839404
• Molecular Formula: C52H33N3S
• Molecular Weight: 731.92 g/mol
• Exact Mass: 731.24
• IUPAC Name: 7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3sc4cc(N(c5ccccc5)c5ccc6cccc7c6c5c5cccc6c8ccccc8n7c65)ccc4c3c2)cc1
• InChI: InChI=1S/C52H33N3S/c1-4-15-35(16-5-1)53(36-17-6-2-7-18-36)38-28-31-48-44(32-38)41-29-27-39(33-49(41)56-48)54(37-19-8-3-9-20-37)47-30-26-34-14-12-25-46-50(34)51(47)43-23-13-22-42-40-21-10-11-24-45(40)55(46)52(42)43/h1-33H
• InChIKey: FSOXOPUQHWFZBU-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 10.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.92
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine?

The IUPAC name of 7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine (CID 164839404) is 7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine.

What is the SMILES notation for 7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine?

The canonical SMILES for 7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine is c1ccc(N(c2ccccc2)c2ccc3sc4cc(N(c5ccccc5)c5ccc6cccc7c6c5c5cccc6c8ccccc8n7c65)ccc4c3c2)cc1.

What is the InChIKey of 7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine?

The InChIKey is FSOXOPUQHWFZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3S/c1-4-15-35(16-5-1)53(36-17-6-2-7-18-36)38-28-31-48-44(32-38)41-29-27-39(33-49(41)56-48)54(37-19-8-3-9-20-37)47-30-26-34-14-12-25-46-50(34)51(47)43-23-13-22-42-40-21-10-11-24-45(40)55(46)52(42)43/h1-33H.

What are the key properties of 7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine?

7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine has a molecular weight of 731.92 g/mol, XLogP of 15.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine is sourced from PubChem (CID 164839404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).