22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine — IUPAC name, SMILES, InChIKey & properties

Name: 22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164738262) has the molecular formula C91H58B2F5N5S and a molecular weight of 1370.18 g/mol. Its IUPAC name is 22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

Compound Name	22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
PubChem CID	164738262
Molecular Formula	C91H58B2F5N5S
Molecular Weight	1370.18 g/mol
Exact Mass	1369.45
IUPAC Name	22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
SMILES	Fc1cc(F)c(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccccc3N4c3ccccc3)c3cc4c(c(C(F)(F)F)c32)Sc2cc(N(c3ccc(-c5ccccc5)cc3)c3cccc(-c5ccccc5)c3)cc3c2B4c2ccccc2N3c2ccccc2)c(-c2ccccc2)c1
InChI	InChI=1S/C91H58B2F5N5S/c94-64-52-73(62-31-12-3-13-32-62)88(78(95)53-64)103-82-55-71(99(65-34-14-4-15-35-65)66-36-16-5-17-37-66)54-81-86(82)92(74-43-22-24-45-79(74)101(81)67-38-18-6-19-39-67)76-58-77-90(85(89(76)103)91(96,97)98)104-84-57-72(56-83-87(84)93(77)75-44-23-25-46-80(75)102(83)68-40-20-7-21-41-68)100(69-49-47-61(48-50-69)59-27-8-1-9-28-59)70-42-26-33-63(51-70)60-29-10-2-11-30-60/h1-58H
InChIKey	NDYVISWDABRBCP-UHFFFAOYSA-N
XLogP	21.77
TPSA	16.20 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1370.18
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Analyze 22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164738262) is 22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is Fc1cc(F)c(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccccc3N4c3ccccc3)c3cc4c(c(C(F)(F)F)c32)Sc2cc(N(c3ccc(-c5ccccc5)cc3)c3cccc(-c5ccccc5)c3)cc3c2B4c2ccccc2N3c2ccccc2)c(-c2ccccc2)c1.

What is the InChIKey of 22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is NDYVISWDABRBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H58B2F5N5S/c94-64-52-73(62-31-12-3-13-32-62)88(78(95)53-64)103-82-55-71(99(65-34-14-4-15-35-65)66-36-16-5-17-37-66)54-81-86(82)92(74-43-22-24-45-79(74)101(81)67-38-18-6-19-39-67)76-58-77-90(85(89(76)103)91(96,97)98)104-84-57-72(56-83-87(84)93(77)75-44-23-25-46-80(75)102(83)68-40-20-7-21-41-68)100(69-49-47-61(48-50-69)59-27-8-1-9-28-59)70-42-26-33-63(51-70)60-29-10-2-11-30-60/h1-58H.

What are the key properties of 22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

Where does this data come from?

All data for 22-(2,4-difluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164738262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).