13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene

C44H30B2N2O2S2 — CID 139196043

IUPAC13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene
SMILESc1ccc([B-]2(c3ccccc3)Oc3cc4c(cc3-c3sc5ccccc5[n+]32)O[B-](c2ccccc2)(c2ccccc2)[n+]2c-4sc3ccccc32)cc1
InChIInChI=1S/C44H30B2N2O2S2/c1-5-17-31(18-6-1)45(32-19-7-2-8-20-32)47-37-25-13-15-27-41(37)51-43(47)35-30-40-36(29-39(35)49-45)44-48(38-26-14-16-28-42(38)52-44)46(50-40,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-30H
InChIKeyIQAHFRZJRHFERU-UHFFFAOYSA-N
MW704.49 g/mol
LogP7.02
Rot. Bonds4

About 13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene

13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene (PubChem CID 139196043) has the molecular formula C44H30B2N2O2S2 and a molecular weight of 704.49 g/mol. Its IUPAC name is 13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene.

Molecular Properties

Compound Name13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene
PubChem CID139196043
Molecular FormulaC44H30B2N2O2S2
Molecular Weight704.49 g/mol
Exact Mass704.19
IUPAC Name13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene
SMILESc1ccc([B-]2(c3ccccc3)Oc3cc4c(cc3-c3sc5ccccc5[n+]32)O[B-](c2ccccc2)(c2ccccc2)[n+]2c-4sc3ccccc32)cc1
InChIInChI=1S/C44H30B2N2O2S2/c1-5-17-31(18-6-1)45(32-19-7-2-8-20-32)47-37-25-13-15-27-41(37)51-43(47)35-30-40-36(29-39(35)49-45)44-48(38-26-14-16-28-42(38)52-44)46(50-40,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-30H
InChIKeyIQAHFRZJRHFERU-UHFFFAOYSA-N
XLogP7.02
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.49
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene with MolForge

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Related Compounds

Bis(2-(2-hydroxyphenyl)benzothiazolate)
CID 21707781
2,5-Bis(benzo[d]thiazol-2-ylmethyl)benzene-1,4-diol
CID 4074217
2-[2-[[4-[[2-(1,3-Benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
CID 139219156
Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 57621757
2,5-Bis(benzo[d]thiazol-2-yl)phenol
CID 136449466
9,9-Diphenyl-8-oxa-17-thia-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene
CID 139160726
11,11-Diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene
CID 139160728
Bis[2-(2-benzothiazolyl)phenolato]zinc(II)
CID 135980023
3-(1,3-Benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 137082980
bis[2-(benzothiazol-2-yl)phenolato-kappa^2^N,O]copper(II)
CID 139087600
ZINC bis(2-(4,5,6,7-tetrafluoro-1,3-benzothiazol-2-yl)phenolate)
CID 139139002
ZINC bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate)
CID 139139004

Frequently Asked Questions

What is the IUPAC name of 13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene?
The IUPAC name of 13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene (CID 139196043) is 13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene.
What is the SMILES notation for 13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene?
The canonical SMILES for 13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene is c1ccc([B-]2(c3ccccc3)Oc3cc4c(cc3-c3sc5ccccc5[n+]32)O[B-](c2ccccc2)(c2ccccc2)[n+]2c-4sc3ccccc32)cc1.
What is the InChIKey of 13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene?
The InChIKey is IQAHFRZJRHFERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30B2N2O2S2/c1-5-17-31(18-6-1)45(32-19-7-2-8-20-32)47-37-25-13-15-27-41(37)51-43(47)35-30-40-36(29-39(35)49-45)44-48(38-26-14-16-28-42(38)52-44)46(50-40,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-30H.
What are the key properties of 13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene?
13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene has a molecular weight of 704.49 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13,27,27-tetraphenyl-14,28-dioxa-5,19-dithia-12,26-diazonia-13,27-diboranuidaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,15,18(26),20,22,24-undecaene is sourced from PubChem (CID 139196043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).