30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine

C102H64B3ClN8 — CID 162713902

About 30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine

30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine (PubChem CID 162713902) has the molecular formula C102H64B3ClN8 and a molecular weight of 1469.58 g/mol. Its IUPAC name is 30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine.

Molecular Properties

• Compound Name: 30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine
• PubChem CID: 162713902
• Molecular Formula: C102H64B3ClN8
• Molecular Weight: 1469.58 g/mol
• Exact Mass: 1468.52
• IUPAC Name: 30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine
• SMILES: Clc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cccc3c5ccccc5n-2c13)B1c2c(cc(N(c3ccccc3)c3ccccc3)cc2-n2c3ccccc3c3cccc1c32)N4c1ccccc1
• InChI: InChI=1S/C102H64B3ClN8/c106-65-55-92-98-93(56-65)110(71-41-19-6-20-42-71)91-64-89-83(104-81-52-30-50-79-77-48-26-28-54-87(77)114(102(79)81)97-60-75(58-95(100(97)104)112(89)73-45-23-8-24-46-73)108(68-35-13-3-14-36-68)69-37-15-4-16-38-69)62-85(91)105(98)84-61-82-88(63-90(84)109(92)70-39-17-5-18-40-70)111(72-43-21-7-22-44-72)94-57-74(107(66-31-9-1-10-32-66)67-33-11-2-12-34-67)59-96-99(94)103(82)80-51-29-49-78-76-47-25-27-53-86(76)113(96)101(78)80/h1-64H
• InChIKey: KEWKJNDVLVKOFR-UHFFFAOYSA-N
• XLogP: 20.78
• TPSA: 29.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1469.58
LogP ≤ 5	20.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine?

The IUPAC name of 30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine (CID 162713902) is 30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine.

What is the SMILES notation for 30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine?

The canonical SMILES for 30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine is Clc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cccc3c5ccccc5n-2c13)B1c2c(cc(N(c3ccccc3)c3ccccc3)cc2-n2c3ccccc3c3cccc1c32)N4c1ccccc1.

What is the InChIKey of 30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine?

The InChIKey is KEWKJNDVLVKOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H64B3ClN8/c106-65-55-92-98-93(56-65)110(71-41-19-6-20-42-71)91-64-89-83(104-81-52-30-50-79-77-48-26-28-54-87(77)114(102(79)81)97-60-75(58-95(100(97)104)112(89)73-45-23-8-24-46-73)108(68-35-13-3-14-36-68)69-37-15-4-16-38-69)62-85(91)105(98)84-61-82-88(63-90(84)109(92)70-39-17-5-18-40-70)111(72-43-21-7-22-44-72)94-57-74(107(66-31-9-1-10-32-66)67-33-11-2-12-34-67)59-96-99(94)103(82)80-51-29-49-78-76-47-25-27-53-86(76)113(96)101(78)80/h1-64H.

What are the key properties of 30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine?

30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine has a molecular weight of 1469.58 g/mol, XLogP of 20.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine is sourced from PubChem (CID 162713902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).