22-[2-(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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

Name: 22-[2-(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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/

C88H64B2N4S2 — CID 164833209

IUPAC22-[2-(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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

SMILESCC(C)(C)c1ccc(-c2ccccc2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3Sc3cc(N(c5ccc(-c6ccccc6)cc5)c5cccc(-c6ccccc6)c5)cc(c32)S4)cc1

InChIInChI=1S/C88H64B2N4S2/c1-88(2,3)64-48-44-62(45-49-64)72-38-19-22-41-77(72)94-79-58-83-76(57-75(79)89-73-39-20-23-42-78(73)93(67-35-17-8-18-36-67)80-53-70(54-81(94)86(80)89)91(65-31-13-6-14-32-65)66-33-15-7-16-34-66)90-74-40-21-24-43-82(74)95-84-55-71(56-85(96-83)87(84)90)92(68-50-46-61(47-51-68)59-26-9-4-10-27-59)69-37-25-30-63(52-69)60-28-11-5-12-29-60/h4-58H,1-3H3

InChIKeyJXOLZQIJFSDBSB-UHFFFAOYSA-N

MW1263.27 g/mol

LogP20.45

Rot. Bonds11

About 22-[2-(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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 164833209) has the molecular formula C88H64B2N4S2 and a molecular weight of 1263.27 g/mol. Its IUPAC name is 22-[2-(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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	164833209
Molecular Formula	C88H64B2N4S2
Molecular Weight	1263.27 g/mol
Exact Mass	1262.48
IUPAC Name	22-[2-(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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	CC(C)(C)c1ccc(-c2ccccc2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3Sc3cc(N(c5ccc(-c6ccccc6)cc5)c5cccc(-c6ccccc6)c5)cc(c32)S4)cc1
InChI	InChI=1S/C88H64B2N4S2/c1-88(2,3)64-48-44-62(45-49-64)72-38-19-22-41-77(72)94-79-58-83-76(57-75(79)89-73-39-20-23-42-78(73)93(67-35-17-8-18-36-67)80-53-70(54-81(94)86(80)89)91(65-31-13-6-14-32-65)66-33-15-7-16-34-66)90-74-40-21-24-43-82(74)95-84-55-71(56-85(96-83)87(84)90)92(68-50-46-61(47-51-68)59-26-9-4-10-27-59)69-37-25-30-63(52-69)60-28-11-5-12-29-60/h4-58H,1-3H3
InChIKey	JXOLZQIJFSDBSB-UHFFFAOYSA-N
XLogP	20.45
TPSA	12.96 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1263.27
LogP ≤ 5	20.45
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-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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 164833209) is 22-[2-(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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 CC(C)(C)c1ccc(-c2ccccc2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3Sc3cc(N(c5ccc(-c6ccccc6)cc5)c5cccc(-c6ccccc6)c5)cc(c32)S4)cc1.

What is the InChIKey of 22-[2-(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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 JXOLZQIJFSDBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H64B2N4S2/c1-88(2,3)64-48-44-62(45-49-64)72-38-19-22-41-77(72)94-79-58-83-76(57-75(79)89-73-39-20-23-42-78(73)93(67-35-17-8-18-36-67)80-53-70(54-81(94)86(80)89)91(65-31-13-6-14-32-65)66-33-15-7-16-34-66)90-74-40-21-24-43-82(74)95-84-55-71(56-85(96-83)87(84)90)92(68-50-46-61(47-51-68)59-26-9-4-10-27-59)69-37-25-30-63(52-69)60-28-11-5-12-29-60/h4-58H,1-3H3.

What are the key properties of 22-[2-(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,18-dithia-22,28-diaza-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 164833209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).