3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline

C48H37BN2OS — CID 170778663

IUPAC3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2cccc(N3c4ccccc4B4c5oc6c(ccc7ccccc76)c5Sc5cc(C6CCCCC6)cc3c54)c2)cc1
InChIInChI=1S/C48H37BN2OS/c1-4-15-32(16-5-1)34-29-43-45-44(30-34)53-47-40-28-27-33-17-10-11-24-39(33)46(40)52-48(47)49(45)41-25-12-13-26-42(41)51(43)38-23-14-22-37(31-38)50(35-18-6-2-7-19-35)36-20-8-3-9-21-36/h2-3,6-14,17-32H,1,4-5,15-16H2
InChIKeyJSLHKTYHIBXSAV-UHFFFAOYSA-N
MW700.72 g/mol
LogP11.87
Rot. Bonds5

About 3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline

3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline (PubChem CID 170778663) has the molecular formula C48H37BN2OS and a molecular weight of 700.72 g/mol. Its IUPAC name is 3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline
PubChem CID170778663
Molecular FormulaC48H37BN2OS
Molecular Weight700.72 g/mol
Exact Mass700.27
IUPAC Name3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2cccc(N3c4ccccc4B4c5oc6c(ccc7ccccc76)c5Sc5cc(C6CCCCC6)cc3c54)c2)cc1
InChIInChI=1S/C48H37BN2OS/c1-4-15-32(16-5-1)34-29-43-45-44(30-34)53-47-40-28-27-33-17-10-11-24-39(33)46(40)52-48(47)49(45)41-25-12-13-26-42(41)51(43)38-23-14-22-37(31-38)50(35-18-6-2-7-19-35)36-20-8-3-9-21-36/h2-3,6-14,17-32H,1,4-5,15-16H2
InChIKeyJSLHKTYHIBXSAV-UHFFFAOYSA-N
XLogP11.87
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.72
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine
CID 164791778
8-(3-cycloheptylphenyl)-11-cyclohexyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153497205
15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
CID 164803572
20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-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 164802409
11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-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 153497305
11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine
CID 168753989
20-carbazol-9-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-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 164802445
11-cyclohexyl-N,N,8-triphenyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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 168845232
3-N,3-N-bis(4-carbazol-9-ylphenyl)-2-chloro-5-cyclohexyl-1-N,1-N-diphenylbenzene-1,3-diamine;4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-14-phenyl-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 161095296
N,14-bis(4-tert-butylphenyl)-11-cyclohexyl-8-dibenzofuran-4-yl-N,20-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-5-amine
CID 170520040
11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 153497223
11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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 153497324

Frequently Asked Questions

What is the IUPAC name of 3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline?
The IUPAC name of 3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline (CID 170778663) is 3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline.
What is the SMILES notation for 3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline?
The canonical SMILES for 3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2cccc(N3c4ccccc4B4c5oc6c(ccc7ccccc76)c5Sc5cc(C6CCCCC6)cc3c54)c2)cc1.
What is the InChIKey of 3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline?
The InChIKey is JSLHKTYHIBXSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37BN2OS/c1-4-15-32(16-5-1)34-29-43-45-44(30-34)53-47-40-28-27-33-17-10-11-24-39(33)46(40)52-48(47)49(45)41-25-12-13-26-42(41)51(43)38-23-14-22-37(31-38)50(35-18-6-2-7-19-35)36-20-8-3-9-21-36/h2-3,6-14,17-32H,1,4-5,15-16H2.
What are the key properties of 3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline?
3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline has a molecular weight of 700.72 g/mol, XLogP of 11.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(18-cyclohexyl-3-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaen-21-yl)-N,N-diphenylaniline is sourced from PubChem (CID 170778663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).