N,4,18-triphenyl-14-(4-phenylphenyl)-N-pyren-2-yl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

C64H41BN2S — CID 174136520

About N,4,18-triphenyl-14-(4-phenylphenyl)-N-pyren-2-yl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

N,4,18-triphenyl-14-(4-phenylphenyl)-N-pyren-2-yl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (PubChem CID 174136520) has the molecular formula C64H41BN2S and a molecular weight of 880.93 g/mol. Its IUPAC name is N,4,18-triphenyl-14-(4-phenylphenyl)-N-pyren-2-yl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

Molecular Properties

• Compound Name: N,4,18-triphenyl-14-(4-phenylphenyl)-N-pyren-2-yl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• PubChem CID: 174136520
• Molecular Formula: C64H41BN2S
• Molecular Weight: 880.93 g/mol
• Exact Mass: 880.31
• IUPAC Name: N,4,18-triphenyl-14-(4-phenylphenyl)-N-pyren-2-yl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• SMILES: c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5Sc5cc(N(c6ccccc6)c6cc7ccc8cccc9ccc(c6)c7c89)cc3c54)cc2)cc1
• InChI: InChI=1S/C64H41BN2S/c1-5-14-42(15-6-1)45-28-32-53(33-29-45)67-58-34-30-48(43-16-7-2-8-17-43)38-56(58)65-57-39-49(44-18-9-3-10-19-44)31-35-60(57)68-61-41-55(40-59(67)64(61)65)66(52-22-11-4-12-23-52)54-36-50-26-24-46-20-13-21-47-25-27-51(37-54)63(50)62(46)47/h1-41H
• InChIKey: JTCCBWLWHUPMEK-UHFFFAOYSA-N
• XLogP: 15.82
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.93
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,4,18-triphenyl-14-(4-phenylphenyl)-N-pyren-2-yl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The IUPAC name of N,4,18-triphenyl-14-(4-phenylphenyl)-N-pyren-2-yl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (CID 174136520) is N,4,18-triphenyl-14-(4-phenylphenyl)-N-pyren-2-yl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

What is the SMILES notation for N,4,18-triphenyl-14-(4-phenylphenyl)-N-pyren-2-yl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The canonical SMILES for N,4,18-triphenyl-14-(4-phenylphenyl)-N-pyren-2-yl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5Sc5cc(N(c6ccccc6)c6cc7ccc8cccc9ccc(c6)c7c89)cc3c54)cc2)cc1.

What is the InChIKey of N,4,18-triphenyl-14-(4-phenylphenyl)-N-pyren-2-yl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The InChIKey is JTCCBWLWHUPMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41BN2S/c1-5-14-42(15-6-1)45-28-32-53(33-29-45)67-58-34-30-48(43-16-7-2-8-17-43)38-56(58)65-57-39-49(44-18-9-3-10-19-44)31-35-60(57)68-61-41-55(40-59(67)64(61)65)66(52-22-11-4-12-23-52)54-36-50-26-24-46-20-13-21-47-25-27-51(37-54)63(50)62(46)47/h1-41H.

What are the key properties of N,4,18-triphenyl-14-(4-phenylphenyl)-N-pyren-2-yl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

N,4,18-triphenyl-14-(4-phenylphenyl)-N-pyren-2-yl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine has a molecular weight of 880.93 g/mol, XLogP of 15.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,4,18-triphenyl-14-(4-phenylphenyl)-N-pyren-2-yl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is sourced from PubChem (CID 174136520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).