25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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: 25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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 25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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

25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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 165037188) has the molecular formula C91H57B2F6N5S and a molecular weight of 1388.17 g/mol. Its IUPAC name is 25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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	25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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	165037188
Molecular Formula	C91H57B2F6N5S
Molecular Weight	1388.17 g/mol
Exact Mass	1387.44
IUPAC Name	25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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)c1N1c2cc3c(cc2B2c4ccccc4N(c4c(F)cccc4F)c4cc(N(c5ccccc5)c5c(F)cccc5F)cc1c42)B1c2ccccc2N(c2c(F)cccc2F)c2cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc(c21)S3
InChI	InChI=1S/C91H57B2F6N5S/c1-56-22-18-31-67(61-27-10-4-11-28-61)88(56)104-80-55-84-71(54-70(80)92-68-32-14-16-40-78(68)102(90-74(96)36-20-37-75(90)97)81-50-65(51-82(104)86(81)92)101(62-29-12-5-13-30-62)89-72(94)34-19-35-73(89)95)93-69-33-15-17-41-79(69)103(91-76(98)38-21-39-77(91)99)83-52-66(53-85(105-84)87(83)93)100(63-46-42-59(43-47-63)57-23-6-2-7-24-57)64-48-44-60(45-49-64)58-25-8-3-9-26-58/h2-55H,1H3
InChIKey	FAMCVSALHGQRDN-UHFFFAOYSA-N
XLogP	21.62
TPSA	16.20 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	105
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1388.17
LogP ≤ 5	21.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Analyze 25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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 25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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 25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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 165037188) is 25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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 25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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 25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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)c1N1c2cc3c(cc2B2c4ccccc4N(c4c(F)cccc4F)c4cc(N(c5ccccc5)c5c(F)cccc5F)cc1c42)B1c2ccccc2N(c2c(F)cccc2F)c2cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc(c21)S3.

What is the InChIKey of 25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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 FAMCVSALHGQRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H57B2F6N5S/c1-56-22-18-31-67(61-27-10-4-11-28-61)88(56)104-80-55-84-71(54-70(80)92-68-32-14-16-40-78(68)102(90-74(96)36-20-37-75(90)97)81-50-65(51-82(104)86(81)92)101(62-29-12-5-13-30-62)89-72(94)34-19-35-73(89)95)93-69-33-15-17-41-79(69)103(91-76(98)38-21-39-77(91)99)83-52-66(53-85(105-84)87(83)93)100(63-46-42-59(43-47-63)57-23-6-2-7-24-57)64-48-44-60(45-49-64)58-25-8-3-9-26-58/h2-55H,1H3.

What are the key properties of 25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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 25-N,12,28-tris(2,6-difluorophenyl)-22-(2-methyl-6-phenylphenyl)-25-N-phenyl-15-N,15-N-bis(4-phenylphenyl)-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 165037188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).