N-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine

C66H46BNO — CID 140722134

IUPACN-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
SMILESCc1ccccc1B(c1cccc2ccccc12)c1cc2c3cccc4c3c(cc2c2ccccc12)-c1ccc(N(c2ccc3ccccc3c2)c2cccc3c2C(C)(C)c2ccccc2-3)cc1O4
InChIInChI=1S/C66H46BNO/c1-41-17-4-13-29-58(41)67(59-30-14-21-43-19-7-8-22-47(43)59)60-40-55-52-26-16-32-62-64(52)56(39-54(55)48-23-9-10-25-50(48)60)51-36-35-46(38-63(51)69-62)68(45-34-33-42-18-5-6-20-44(42)37-45)61-31-15-27-53-49-24-11-12-28-57(49)66(2,3)65(53)61/h4-40H,1-3H3
InChIKeyAKUOCQJPCAVWDZ-UHFFFAOYSA-N
MW879.91 g/mol
LogP15.83
Rot. Bonds6

About N-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine

N-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine (PubChem CID 140722134) has the molecular formula C66H46BNO and a molecular weight of 879.91 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
PubChem CID140722134
Molecular FormulaC66H46BNO
Molecular Weight879.91 g/mol
Exact Mass879.37
IUPAC NameN-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
SMILESCc1ccccc1B(c1cccc2ccccc12)c1cc2c3cccc4c3c(cc2c2ccccc12)-c1ccc(N(c2ccc3ccccc3c2)c2cccc3c2C(C)(C)c2ccccc2-3)cc1O4
InChIInChI=1S/C66H46BNO/c1-41-17-4-13-29-58(41)67(59-30-14-21-43-19-7-8-22-47(43)59)60-40-55-52-26-16-32-62-64(52)56(39-54(55)48-23-9-10-25-50(48)60)51-36-35-46(38-63(51)69-62)68(45-34-33-42-18-5-6-20-44(42)37-45)61-31-15-27-53-49-24-11-12-28-57(49)66(2,3)65(53)61/h4-40H,1-3H3
InChIKeyAKUOCQJPCAVWDZ-UHFFFAOYSA-N
XLogP15.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.91
LogP ≤ 515.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine with MolForge

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Related Compounds

4-bis(2,4,6-trimethylphenyl)boranyl-N-(9,9-dimethylfluoren-1-yl)-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 140722138
14-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-phenanthren-2-yl-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine
CID 140727304
N-naphthalen-2-yl-4-[naphthalen-2-yl(phenyl)boranyl]-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 140722147
14-bis(2-methylphenyl)boranyl-N-dibenzofuran-2-yl-N-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine
CID 140727282
N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-1-amine;N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethyl-N-naphthalen-2-ylfluoren-1-amine;N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-1-amine
CID 159322510
4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 140722135
5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
CID 121476605
N,N-bis(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-12-oxa-1-azahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-20-amine
CID 170656639
16-N-(9,9-dimethylfluoren-2-yl)-16-N-phenanthren-2-yl-5-N,5-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine
CID 118030248
N-(9,9-dimethylfluoren-2-yl)-N-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenanthren-2-amine
CID 170216868
4-[dibenzofuran-4-yl-(2,6-dimethylphenyl)boranyl]-N-phenanthren-9-yl-N-(2,4,6-trimethylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 140722185
4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 140722106

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine?
The IUPAC name of N-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine (CID 140722134) is N-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine is Cc1ccccc1B(c1cccc2ccccc12)c1cc2c3cccc4c3c(cc2c2ccccc12)-c1ccc(N(c2ccc3ccccc3c2)c2cccc3c2C(C)(C)c2ccccc2-3)cc1O4.
What is the InChIKey of N-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine?
The InChIKey is AKUOCQJPCAVWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46BNO/c1-41-17-4-13-29-58(41)67(59-30-14-21-43-19-7-8-22-47(43)59)60-40-55-52-26-16-32-62-64(52)56(39-54(55)48-23-9-10-25-50(48)60)51-36-35-46(38-63(51)69-62)68(45-34-33-42-18-5-6-20-44(42)37-45)61-31-15-27-53-49-24-11-12-28-57(49)66(2,3)65(53)61/h4-40H,1-3H3.
What are the key properties of N-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine?
N-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine has a molecular weight of 879.91 g/mol, XLogP of 15.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-1-yl)-4-[(2-methylphenyl)-naphthalen-1-ylboranyl]-N-naphthalen-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine is sourced from PubChem (CID 140722134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).