30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine — IUPAC name, SMILES, InChIKey & properties

Name: 30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine

30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine (PubChem CID 162714351) has the molecular formula C84H51B3ClN5O3 and a molecular weight of 1246.25 g/mol. Its IUPAC name is 30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine.

Molecular Properties

Compound Name	30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine
PubChem CID	162714351
Molecular Formula	C84H51B3ClN5O3
Molecular Weight	1246.25 g/mol
Exact Mass	1245.40
IUPAC Name	30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine
SMILES	Clc1cc2c3c(c1)Oc1cc4c(cc1B3c1cc3c(cc1O2)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1O2)B1c2c(cc(N(c3ccccc3)c3ccccc3)cc2-n2c3ccccc3c3cccc1c32)N4c1ccccc1
InChI	InChI=1S/C84H51B3ClN5O3/c88-52-42-78-83-79(43-52)96-77-51-71-66(86-64-39-23-37-62-61-36-19-21-40-69(61)93(84(62)64)73-45-59(44-72(81(73)86)91(71)57-32-15-5-16-33-57)89(53-24-7-1-8-25-53)54-26-9-2-10-27-54)49-68(77)87(83)67-48-65-70(50-76(67)95-78)92(58-34-17-6-18-35-58)74-46-60(47-80-82(74)85(65)63-38-20-22-41-75(63)94-80)90(55-28-11-3-12-29-55)56-30-13-4-14-31-56/h1-51H
InChIKey	QECHWSBKGHILMF-UHFFFAOYSA-N
XLogP	16.12
TPSA	45.58 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1246.25
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Analyze 30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine?

The IUPAC name of 30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine (CID 162714351) is 30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine.

What is the SMILES notation for 30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine?

The canonical SMILES for 30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine is Clc1cc2c3c(c1)Oc1cc4c(cc1B3c1cc3c(cc1O2)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1O2)B1c2c(cc(N(c3ccccc3)c3ccccc3)cc2-n2c3ccccc3c3cccc1c32)N4c1ccccc1.

What is the InChIKey of 30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine?

The InChIKey is QECHWSBKGHILMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H51B3ClN5O3/c88-52-42-78-83-79(43-52)96-77-51-71-66(86-64-39-23-37-62-61-36-19-21-40-69(61)93(84(62)64)73-45-59(44-72(81(73)86)91(71)57-32-15-5-16-33-57)89(53-24-7-1-8-25-53)54-26-9-2-10-27-54)49-68(77)87(83)67-48-65-70(50-76(67)95-78)92(58-34-17-6-18-35-58)74-46-60(47-80-82(74)85(65)63-38-20-22-41-75(63)94-80)90(55-28-11-3-12-29-55)56-30-13-4-14-31-56/h1-51H.

What are the key properties of 30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine?

Where does this data come from?

All data for 30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine is sourced from PubChem (CID 162714351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).