N,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

C54H48BNO2 — CID 153317176

IUPACN,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
SMILESc1ccc(-c2ccc3c(c2)Oc2cc(N(c4ccc(C5CCCCC5)cc4)c4ccc(C5CCCCC5)cc4)cc4c2B3c2ccc(-c3ccccc3)cc2O4)cc1
InChIInChI=1S/C54H48BNO2/c1-5-13-37(14-6-1)41-21-27-45(28-22-41)56(46-29-23-42(24-30-46)38-15-7-2-8-16-38)47-35-52-54-53(36-47)58-51-34-44(40-19-11-4-12-20-40)26-32-49(51)55(54)48-31-25-43(33-50(48)57-52)39-17-9-3-10-18-39/h3-4,9-12,17-38H,1-2,5-8,13-16H2
InChIKeyWOAUYZFTRSEGOX-UHFFFAOYSA-N
MW753.80 g/mol
LogP13.31
Rot. Bonds7

About N,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

N,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (PubChem CID 153317176) has the molecular formula C54H48BNO2 and a molecular weight of 753.80 g/mol. Its IUPAC name is N,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

Molecular Properties

Compound NameN,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
PubChem CID153317176
Molecular FormulaC54H48BNO2
Molecular Weight753.80 g/mol
Exact Mass753.38
IUPAC NameN,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
SMILESc1ccc(-c2ccc3c(c2)Oc2cc(N(c4ccc(C5CCCCC5)cc4)c4ccc(C5CCCCC5)cc4)cc4c2B3c2ccc(-c3ccccc3)cc2O4)cc1
InChIInChI=1S/C54H48BNO2/c1-5-13-37(14-6-1)41-21-27-45(28-22-41)56(46-29-23-42(24-30-46)38-15-7-2-8-16-38)47-35-52-54-53(36-47)58-51-34-44(40-19-11-4-12-20-40)26-32-49(51)55(54)48-31-25-43(33-50(48)57-52)39-17-9-3-10-18-39/h3-4,9-12,17-38H,1-2,5-8,13-16H2
InChIKeyWOAUYZFTRSEGOX-UHFFFAOYSA-N
XLogP13.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.80
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 156677064
N,N,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 163467101
N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-2-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-dinaphthalen-2-yl-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-diphenyl-N,N-bis(4-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 163809488
N,N,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 159029817
N-(4-cyclohexylphenyl)-7-naphthalen-2-yl-N-(4-phenylphenyl)naphthalen-2-amine
CID 135164016
14,16,24,26,34,36-hexadeuterio-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tricyclohexyl-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene;15,25,35-tris(2,6-dimethylphenyl)-12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 163535899
N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl)aniline
CID 155654550
4-N-[4-(4-cyclopropylphenyl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 54264729
8-cyclohexyl-N-[4-[4-(N-(8-cyclohexyldibenzofuran-2-yl)anilino)phenyl]phenyl]-N-phenyldibenzofuran-2-amine
CID 71126832
N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine
CID 144879620
N-[4-[3-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]phenyl]phenyl]-N,1-diphenylnaphthalen-2-amine
CID 176611866
N-(4-cyclohexylphenyl)-7-naphthalen-2-yl-N-phenylnaphthalen-2-amine
CID 135164032

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?
The IUPAC name of N,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (CID 153317176) is N,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.
What is the SMILES notation for N,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?
The canonical SMILES for N,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is c1ccc(-c2ccc3c(c2)Oc2cc(N(c4ccc(C5CCCCC5)cc4)c4ccc(C5CCCCC5)cc4)cc4c2B3c2ccc(-c3ccccc3)cc2O4)cc1.
What is the InChIKey of N,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?
The InChIKey is WOAUYZFTRSEGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48BNO2/c1-5-13-37(14-6-1)41-21-27-45(28-22-41)56(46-29-23-42(24-30-46)38-15-7-2-8-16-38)47-35-52-54-53(36-47)58-51-34-44(40-19-11-4-12-20-40)26-32-49(51)55(54)48-31-25-43(33-50(48)57-52)39-17-9-3-10-18-39/h3-4,9-12,17-38H,1-2,5-8,13-16H2.
What are the key properties of N,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?
N,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine has a molecular weight of 753.80 g/mol, XLogP of 13.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-cyclohexylphenyl)-5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is sourced from PubChem (CID 153317176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).