22-(2,6-difluorophenyl)-25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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 164738154) has the molecular formula C97H62B2F5N5S and a molecular weight of 1446.28 g/mol. Its IUPAC name is 22-(2,6-difluorophenyl)-25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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	164738154
Molecular Formula	C97H62B2F5N5S
Molecular Weight	1446.28 g/mol
Exact Mass	1445.48
IUPAC Name	22-(2,6-difluorophenyl)-25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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)c3c(-c4ccccc4)cccc3-c3ccccc3)cc3c2B(c2ccccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)c2cc3c(c(C(F)(F)F)c21)Sc1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1N2c1ccccc1
InChI	InChI=1S/C97H62B2F5N5S/c100-81-54-31-55-82(101)95(81)109-86-59-71(106(69-44-21-7-22-45-69)92-73(63-32-9-1-10-33-63)48-29-49-74(92)64-34-11-2-12-35-64)58-85-90(86)98(78-53-26-28-57-84(78)108(85)93-75(65-36-13-3-14-37-65)50-30-51-76(93)66-38-15-4-16-39-66)79-62-80-96(89(94(79)109)97(102,103)104)110-88-61-72(105(67-40-17-5-18-41-67)68-42-19-6-20-43-68)60-87-91(88)99(80)77-52-25-27-56-83(77)107(87)70-46-23-8-24-47-70/h1-62H
InChIKey	KAIYAKDRGUNLTH-UHFFFAOYSA-N
XLogP	23.44
TPSA	16.20 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	110
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1446.28
LogP ≤ 5	23.44
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,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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 164738154) is 22-(2,6-difluorophenyl)-25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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)c3c(-c4ccccc4)cccc3-c3ccccc3)cc3c2B(c2ccccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)c2cc3c(c(C(F)(F)F)c21)Sc1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 22-(2,6-difluorophenyl)-25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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 KAIYAKDRGUNLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H62B2F5N5S/c100-81-54-31-55-82(101)95(81)109-86-59-71(106(69-44-21-7-22-45-69)92-73(63-32-9-1-10-33-63)48-29-49-74(92)64-34-11-2-12-35-64)58-85-90(86)98(78-53-26-28-57-84(78)108(85)93-75(65-36-13-3-14-37-65)50-30-51-76(93)66-38-15-4-16-39-66)79-62-80-96(89(94(79)109)97(102,103)104)110-88-61-72(105(67-40-17-5-18-41-67)68-42-19-6-20-43-68)60-87-91(88)99(80)77-52-25-27-56-83(77)107(87)70-46-23-8-24-47-70/h1-62H.

What are the key properties of 22-(2,6-difluorophenyl)-25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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 164738154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).