N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine

C51H45B2NOS2 — CID 164807398

IUPACN,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine
SMILESCC(C)c1cc(C(C)C)c(B2c3ccc(N(c4ccccc4)c4ccccc4)cc3Sc3cc4c(cc32)B2c3ccccc3Oc3cccc(c32)S4)c(C(C)C)c1
InChIInChI=1S/C51H45B2NOS2/c1-31(2)34-26-38(32(3)4)50(39(27-34)33(5)6)53-41-25-24-37(54(35-16-9-7-10-17-35)36-18-11-8-12-19-36)28-47(41)57-49-30-48-42(29-43(49)53)52-40-20-13-14-21-44(40)55-45-22-15-23-46(56-48)51(45)52/h7-33H,1-6H3
InChIKeyRKCMXMXSKNKTNJ-UHFFFAOYSA-N
MW773.69 g/mol
LogP10.59
Rot. Bonds7

About N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine

N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine (PubChem CID 164807398) has the molecular formula C51H45B2NOS2 and a molecular weight of 773.69 g/mol. Its IUPAC name is N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine.

Molecular Properties

Compound NameN,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine
PubChem CID164807398
Molecular FormulaC51H45B2NOS2
Molecular Weight773.69 g/mol
Exact Mass773.31
IUPAC NameN,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine
SMILESCC(C)c1cc(C(C)C)c(B2c3ccc(N(c4ccccc4)c4ccccc4)cc3Sc3cc4c(cc32)B2c3ccccc3Oc3cccc(c32)S4)c(C(C)C)c1
InChIInChI=1S/C51H45B2NOS2/c1-31(2)34-26-38(32(3)4)50(39(27-34)33(5)6)53-41-25-24-37(54(35-16-9-7-10-17-35)36-18-11-8-12-19-36)28-47(41)57-49-30-48-42(29-43(49)53)52-40-20-13-14-21-44(40)55-45-22-15-23-46(56-48)51(45)52/h7-33H,1-6H3
InChIKeyRKCMXMXSKNKTNJ-UHFFFAOYSA-N
XLogP10.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.69
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine with MolForge

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Related Compounds

N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine
CID 140728593
N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaen-9-amine
CID 164807411
N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16-dioxa-22-thia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaen-9-amine;N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine;N,N,22-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16-dithia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine;N,N,22-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-16-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6(11),7,9,13,17,19,21(29),23,25,27-dodecaen-9-amine
CID 165054874
3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine
CID 164807451
9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine
CID 164807372
N,N-bis(4-propan-2-ylphenyl)-8,14-dioxa-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 158320323
N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine
CID 159804260
16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene
CID 164807450
N-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-N-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine
CID 156761547
11-methyl-N,N-diphenyl-8,14-dithia-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 147380591
3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine
CID 155609796
5-(2,6-diphenylphenyl)-12,16-dioxa-22-thia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene;5-(2,6-diphenylphenyl)-12,22-dioxa-16-thia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaene;5-(2,6-diphenylphenyl)-16,22-dioxa-12-thia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene;5-(2,6-diphenylphenyl)-12-oxa-16,22-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaene;5-(2,6-diphenylphenyl)-16-oxa-12,22-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene;5-(2,6-diphenylphenyl)-12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaene
CID 165048106

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine?
The IUPAC name of N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine (CID 164807398) is N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine.
What is the SMILES notation for N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine?
The canonical SMILES for N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine is CC(C)c1cc(C(C)C)c(B2c3ccc(N(c4ccccc4)c4ccccc4)cc3Sc3cc4c(cc32)B2c3ccccc3Oc3cccc(c32)S4)c(C(C)C)c1.
What is the InChIKey of N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine?
The InChIKey is RKCMXMXSKNKTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45B2NOS2/c1-31(2)34-26-38(32(3)4)50(39(27-34)33(5)6)53-41-25-24-37(54(35-16-9-7-10-17-35)36-18-11-8-12-19-36)28-47(41)57-49-30-48-42(29-43(49)53)52-40-20-13-14-21-44(40)55-45-22-15-23-46(56-48)51(45)52/h7-33H,1-6H3.
What are the key properties of N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine?
N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine has a molecular weight of 773.69 g/mol, XLogP of 10.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine is sourced from PubChem (CID 164807398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).