15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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: 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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

15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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 165092202) has the molecular formula C80H46B2F11N5S and a molecular weight of 1339.95 g/mol. Its IUPAC name is 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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	15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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	165092202
Molecular Formula	C80H46B2F11N5S
Molecular Weight	1339.95 g/mol
Exact Mass	1339.35
IUPAC Name	15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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	Cc1cccc(-c2ccccc2)c1N1c2cc(N(c3ccccc3)c3c(F)cccc3F)cc3c2B(c2ccccc2N3c2c(F)cccc2F)c2cc3c(c(C(F)(F)F)c21)Sc1cc(N(c2ccccc2)c2c(F)cccc2F)cc2c1B3c1ccccc1N2c1c(F)cccc1F
InChI	InChI=1S/C80H46B2F11N5S/c1-45-20-15-27-51(46-21-5-2-6-22-46)73(45)98-67-41-49(94(47-23-7-3-8-24-47)75-56(83)30-16-31-57(75)84)40-66-71(67)81(52-28-11-13-38-64(52)96(66)77-60(87)34-18-35-61(77)88)54-44-55-79(70(74(54)98)80(91,92)93)99-69-43-50(95(48-25-9-4-10-26-48)76-58(85)32-17-33-59(76)86)42-68-72(69)82(55)53-29-12-14-39-65(53)97(68)78-62(89)36-19-37-63(78)90/h2-44H,1H3
InChIKey	ZOWBXIBLAFQYAG-UHFFFAOYSA-N
XLogP	19.58
TPSA	16.20 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1339.95
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Analyze 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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 165092202) is 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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 Cc1cccc(-c2ccccc2)c1N1c2cc(N(c3ccccc3)c3c(F)cccc3F)cc3c2B(c2ccccc2N3c2c(F)cccc2F)c2cc3c(c(C(F)(F)F)c21)Sc1cc(N(c2ccccc2)c2c(F)cccc2F)cc2c1B3c1ccccc1N2c1c(F)cccc1F.

What is the InChIKey of 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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 ZOWBXIBLAFQYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H46B2F11N5S/c1-45-20-15-27-51(46-21-5-2-6-22-46)73(45)98-67-41-49(94(47-23-7-3-8-24-47)75-56(83)30-16-31-57(75)84)40-66-71(67)81(52-28-11-13-38-64(52)96(66)77-60(87)34-18-35-61(77)88)54-44-55-79(70(74(54)98)80(91,92)93)99-69-43-50(95(48-25-9-4-10-26-48)76-58(85)32-17-33-59(76)86)42-68-72(69)82(55)53-29-12-14-39-65(53)97(68)78-62(89)36-19-37-63(78)90/h2-44H,1H3.

What are the key properties of 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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 15-N,25-N,12,28-tetrakis(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-15-N,25-N-diphenyl-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 165092202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).