22-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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 164738163) has the molecular formula C85H54B2F5N5S and a molecular weight of 1294.08 g/mol. Its IUPAC name is 22-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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	164738163
Molecular Formula	C85H54B2F5N5S
Molecular Weight	1294.08 g/mol
Exact Mass	1293.42
IUPAC Name	22-(2,6-difluorophenyl)-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	Fc1cccc(F)c1N1c2cc(N(c3ccccc3)c3ccccc3)cc3c2B(c2ccccc2N3c2ccccc2)c2cc3c(c(C(F)(F)F)c21)Sc1cc(N(c2ccc(-c4ccccc4)cc2)c2cccc(-c4ccccc4)c2)cc2c1B3c1ccccc1N2c1ccccc1
InChI	InChI=1S/C85H54B2F5N5S/c88-71-41-24-42-72(89)83(71)97-76-51-65(93(59-30-11-3-12-31-59)60-32-13-4-14-33-60)50-75-80(76)86(67-39-19-21-43-73(67)95(75)61-34-15-5-16-35-61)69-54-70-84(79(82(69)97)85(90,91)92)98-78-53-66(52-77-81(78)87(70)68-40-20-22-44-74(68)96(77)62-36-17-6-18-37-62)94(63-47-45-57(46-48-63)55-25-7-1-8-26-55)64-38-23-29-58(49-64)56-27-9-2-10-28-56/h1-54H
InChIKey	ORFOICWWPIYXFH-UHFFFAOYSA-N
XLogP	20.10
TPSA	16.20 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1294.08
LogP ≤ 5	20.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Analyze 22-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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 164738163) is 22-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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 Fc1cccc(F)c1N1c2cc(N(c3ccccc3)c3ccccc3)cc3c2B(c2ccccc2N3c2ccccc2)c2cc3c(c(C(F)(F)F)c21)Sc1cc(N(c2ccc(-c4ccccc4)cc2)c2cccc(-c4ccccc4)c2)cc2c1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 22-(2,6-difluorophenyl)-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 ORFOICWWPIYXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H54B2F5N5S/c88-71-41-24-42-72(89)83(71)97-76-51-65(93(59-30-11-3-12-31-59)60-32-13-4-14-33-60)50-75-80(76)86(67-39-19-21-43-73(67)95(75)61-34-15-5-16-35-61)69-54-70-84(79(82(69)97)85(90,91)92)98-78-53-66(52-77-81(78)87(70)68-40-20-22-44-74(68)96(77)62-36-17-6-18-37-62)94(63-47-45-57(46-48-63)55-25-7-1-8-26-55)64-38-23-29-58(49-64)56-27-9-2-10-28-56/h1-54H.

What are the key properties of 22-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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 164738163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).