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

C67H54BNO — CID 140722138

IUPAC4-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
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3c4cccc5c4c(cc3c3ccccc23)-c2ccc(N(c3ccc4ccccc4c3)c3cccc4c3C(C)(C)c3ccccc3-4)cc2O5)c(C)c1
InChIInChI=1S/C67H54BNO/c1-39-31-41(3)65(42(4)32-39)68(66-43(5)33-40(2)34-44(66)6)59-38-56-53-22-16-26-61-63(53)57(37-55(56)49-19-11-12-21-51(49)59)52-30-29-48(36-62(52)70-61)69(47-28-27-45-17-9-10-18-46(45)35-47)60-25-15-23-54-50-20-13-14-24-58(50)67(7,8)64(54)60/h9-38H,1-8H3
InChIKeyQYLRQBHEHGPYLV-UHFFFAOYSA-N
MW899.99 g/mol
LogP16.21
Rot. Bonds6

About 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

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 (PubChem CID 140722138) has the molecular formula C67H54BNO and a molecular weight of 899.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID140722138
Molecular FormulaC67H54BNO
Molecular Weight899.99 g/mol
Exact Mass899.43
IUPAC Name4-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
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3c4cccc5c4c(cc3c3ccccc23)-c2ccc(N(c3ccc4ccccc4c3)c3cccc4c3C(C)(C)c3ccccc3-4)cc2O5)c(C)c1
InChIInChI=1S/C67H54BNO/c1-39-31-41(3)65(42(4)32-39)68(66-43(5)33-40(2)34-44(66)6)59-38-56-53-22-16-26-61-63(53)57(37-55(56)49-19-11-12-21-51(49)59)52-30-29-48(36-62(52)70-61)69(47-28-27-45-17-9-10-18-46(45)35-47)60-25-15-23-54-50-20-13-14-24-58(50)67(7,8)64(54)60/h9-38H,1-8H3
InChIKeyQYLRQBHEHGPYLV-UHFFFAOYSA-N
XLogP16.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.99
LogP ≤ 516.21
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 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 with MolForge

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Related Compounds

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
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
4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-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 140722069
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
N-phenanthren-2-yl-N-(2-phenylphenyl)-14-[phenyl-(2,4,6-trimethylphenyl)boranyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine
CID 140727265
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
N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-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 140722198
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
N-(9,9-dimethylfluoren-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine
CID 167323880
N,N-diphenyl-4-[6-(N-phenylanilino)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 118149021
5-N-dibenzofuran-4-yl-16-N-(9,9-dimethylfluoren-2-yl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 121295896
N-dibenzofuran-4-yl-4-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]-N-(2-phenylphenyl)-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;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;4-[dibenzofuran-4-yl-(2-methylphenyl)boranyl]-N-dibenzothiophen-4-yl-N-(2-phenylphenyl)-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 161433649

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3c4cccc5c4c(cc3c3ccccc23)-c2ccc(N(c3ccc4ccccc4c3)c3cccc4c3C(C)(C)c3ccccc3-4)cc2O5)c(C)c1.
What is the InChIKey of 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?
The InChIKey is QYLRQBHEHGPYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H54BNO/c1-39-31-41(3)65(42(4)32-39)68(66-43(5)33-40(2)34-44(66)6)59-38-56-53-22-16-26-61-63(53)57(37-55(56)49-19-11-12-21-51(49)59)52-30-29-48(36-62(52)70-61)69(47-28-27-45-17-9-10-18-46(45)35-47)60-25-15-23-54-50-20-13-14-24-58(50)67(7,8)64(54)60/h9-38H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 899.99 g/mol, XLogP of 16.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140722138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).