15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C109H98B2N6 — CID 164786780

IUPAC15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
SMILESCc1ccccc1N(c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(N(c3ccccc3C35CC6CC(CC(C6)C3)C5)c3ccccc3C35CC6CC(CC(C6)C3)C5)cc(c21)N4c1ccccc1)c1ccccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C109H98B2N6/c1-70-26-14-20-40-93(70)116(94-41-21-15-35-86(94)107-61-71-46-72(62-107)48-73(47-71)63-107)84-55-101-105-103(56-84)114(82-31-10-4-11-32-82)99-60-100-92(59-91(99)110(105)89-38-18-24-44-97(89)112(101)80-27-6-2-7-28-80)111-90-39-19-25-45-98(90)113(81-29-8-3-9-30-81)102-57-85(58-104(106(102)111)115(100)83-33-12-5-13-34-83)117(95-42-22-16-36-87(95)108-64-74-49-75(65-108)51-76(50-74)66-108)96-43-23-17-37-88(96)109-67-77-52-78(68-109)54-79(53-77)69-109/h2-45,55-60,71-79H,46-54,61-69H2,1H3
InChIKeyQGACKAFMNJWLCQ-UHFFFAOYSA-N
MW1513.65 g/mol
LogP24.50
Rot. Bonds13

About 15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164786780) has the molecular formula C109H98B2N6 and a molecular weight of 1513.65 g/mol. Its IUPAC name is 15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

Compound Name15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
PubChem CID164786780
Molecular FormulaC109H98B2N6
Molecular Weight1513.65 g/mol
Exact Mass1512.80
IUPAC Name15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
SMILESCc1ccccc1N(c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(N(c3ccccc3C35CC6CC(CC(C6)C3)C5)c3ccccc3C35CC6CC(CC(C6)C3)C5)cc(c21)N4c1ccccc1)c1ccccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C109H98B2N6/c1-70-26-14-20-40-93(70)116(94-41-21-15-35-86(94)107-61-71-46-72(62-107)48-73(47-71)63-107)84-55-101-105-103(56-84)114(82-31-10-4-11-32-82)99-60-100-92(59-91(99)110(105)89-38-18-24-44-97(89)112(101)80-27-6-2-7-28-80)111-90-39-19-25-45-98(90)113(81-29-8-3-9-30-81)102-57-85(58-104(106(102)111)115(100)83-33-12-5-13-34-83)117(95-42-22-16-36-87(95)108-64-74-49-75(65-108)51-76(50-74)66-108)96-43-23-17-37-88(96)109-67-77-52-78(68-109)54-79(53-77)69-109/h2-45,55-60,71-79H,46-54,61-69H2,1H3
InChIKeyQGACKAFMNJWLCQ-UHFFFAOYSA-N
XLogP24.50
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001513.65
LogP ≤ 524.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine with MolForge

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Related Compounds

15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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 164786720
15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,28-diphenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164786746
N,N,12,18,22,28-hexakis-phenyl-12,18,22,28-tetraza-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-pentadecaen-15-amine
CID 159024197
N,N,5,12,16,22-hexakis-phenyl-5,12,16,22-tetraza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654379
15,25-bis(1,8-dimethylcarbazol-9-yl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 164786778
[2-(2-tert-butyl-N-[12,18,22,28-tetraphenyl-25-[2-(trimethylazaniumyl)-N-[2-(trimethylazaniumyl)phenyl]anilino]-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]anilino)phenyl]-trimethylazanium
CID 164786808
4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 156625055
33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine
CID 162496411
15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164786817
N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654356
9-(3,4-dihydro-2H-quinolin-1-yl)-15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;9-(9,9-dimethylacridin-10-yl)-15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 163974291
6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine
CID 140965919

Frequently Asked Questions

What is the IUPAC name of 15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
The IUPAC name of 15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164786780) is 15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.
What is the SMILES notation for 15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
The canonical SMILES for 15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is Cc1ccccc1N(c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(N(c3ccccc3C35CC6CC(CC(C6)C3)C5)c3ccccc3C35CC6CC(CC(C6)C3)C5)cc(c21)N4c1ccccc1)c1ccccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
The InChIKey is QGACKAFMNJWLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H98B2N6/c1-70-26-14-20-40-93(70)116(94-41-21-15-35-86(94)107-61-71-46-72(62-107)48-73(47-71)63-107)84-55-101-105-103(56-84)114(82-31-10-4-11-32-82)99-60-100-92(59-91(99)110(105)89-38-18-24-44-97(89)112(101)80-27-6-2-7-28-80)111-90-39-19-25-45-98(90)113(81-29-8-3-9-30-81)102-57-85(58-104(106(102)111)115(100)83-33-12-5-13-34-83)117(95-42-22-16-36-87(95)108-64-74-49-75(65-108)51-76(50-74)66-108)96-43-23-17-37-88(96)109-67-77-52-78(68-109)54-79(53-77)69-109/h2-45,55-60,71-79H,46-54,61-69H2,1H3.
What are the key properties of 15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1513.65 g/mol, XLogP of 24.50, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164786780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).