N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine

C48H32BN3O — CID 140965998

IUPACN,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(ccc5c2oc2ccccc25)B4c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C48H32BN3O/c1-5-17-33(18-6-1)50(34-19-7-2-8-20-34)37-31-43-46-44(32-37)52(36-23-11-4-12-24-36)47-41(30-29-39-38-25-13-16-28-45(38)53-48(39)47)49(46)40-26-14-15-27-42(40)51(43)35-21-9-3-10-22-35/h1-32H
InChIKeySDCFCALHGYTYTO-UHFFFAOYSA-N
MW677.62 g/mol
LogP11.14
Rot. Bonds5

About N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine

N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine (PubChem CID 140965998) has the molecular formula C48H32BN3O and a molecular weight of 677.62 g/mol. Its IUPAC name is N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine.

Molecular Properties

Compound NameN,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine
PubChem CID140965998
Molecular FormulaC48H32BN3O
Molecular Weight677.62 g/mol
Exact Mass677.26
IUPAC NameN,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(ccc5c2oc2ccccc25)B4c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C48H32BN3O/c1-5-17-33(18-6-1)50(34-19-7-2-8-20-34)37-31-43-46-44(32-37)52(36-23-11-4-12-24-36)47-41(30-29-39-38-25-13-16-28-45(38)53-48(39)47)49(46)40-26-14-15-27-42(40)51(43)35-21-9-3-10-22-35/h1-32H
InChIKeySDCFCALHGYTYTO-UHFFFAOYSA-N
XLogP11.14
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.62
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine with MolForge

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Related Compounds

11,37-di(dibenzofuran-4-yl)-8-N,8-N,40-N,40-N,5,43-hexakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6(49),7,9,12,14,16,19,22(47),23,25,27(46),28,31,33,35,38,40,42(48),44-henicosaene-8,40-diamine
CID 167378121
9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine
CID 163734132
18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine
CID 147545152
18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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 169021224
N-dibenzofuran-2-yl-N,8,14-triphenyl-11-trimethylsilyl-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-5-amine
CID 149304881
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
18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 165029648
11-dibenzofuran-4-yl-8,14-diphenyl-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 168727770
18-tert-butyl-21-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaene
CID 176600020
N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine
CID 177260349
N-(4-tert-butylphenyl)-N-dibenzofuran-2-yl-8,14-diphenyl-11-trimethylsilyl-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-5-amine
CID 148606028
N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine
CID 164944480

Frequently Asked Questions

What is the IUPAC name of N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine?
The IUPAC name of N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine (CID 140965998) is N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine.
What is the SMILES notation for N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine?
The canonical SMILES for N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(ccc5c2oc2ccccc25)B4c2ccccc2N3c2ccccc2)cc1.
What is the InChIKey of N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine?
The InChIKey is SDCFCALHGYTYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32BN3O/c1-5-17-33(18-6-1)50(34-19-7-2-8-20-34)37-31-43-46-44(32-37)52(36-23-11-4-12-24-36)47-41(30-29-39-38-25-13-16-28-45(38)53-48(39)47)49(46)40-26-14-15-27-42(40)51(43)35-21-9-3-10-22-35/h1-32H.
What are the key properties of N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine?
N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine has a molecular weight of 677.62 g/mol, XLogP of 11.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine is sourced from PubChem (CID 140965998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).