2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene

C48H30BNS2 — CID 142543981

IUPAC2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene
SMILESc1ccc(B2c3cc4sc5ccc(-c6ccccc6)cc5c4cc3N(c3ccccc3)c3cc4c(cc32)sc2ccc(-c3ccccc3)cc24)cc1
InChIInChI=1S/C48H30BNS2/c1-5-13-31(14-6-1)33-21-23-45-37(25-33)39-27-43-41(29-47(39)51-45)49(35-17-9-3-10-18-35)42-30-48-40(28-44(42)50(43)36-19-11-4-12-20-36)38-26-34(22-24-46(38)52-48)32-15-7-2-8-16-32/h1-30H
InChIKeyHHNPDZFEQIFKHY-UHFFFAOYSA-N
MW695.72 g/mol
LogP12.06
Rot. Bonds4

About 2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene

2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene (PubChem CID 142543981) has the molecular formula C48H30BNS2 and a molecular weight of 695.72 g/mol. Its IUPAC name is 2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene.

Molecular Properties

Compound Name2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene
PubChem CID142543981
Molecular FormulaC48H30BNS2
Molecular Weight695.72 g/mol
Exact Mass695.19
IUPAC Name2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene
SMILESc1ccc(B2c3cc4sc5ccc(-c6ccccc6)cc5c4cc3N(c3ccccc3)c3cc4c(cc32)sc2ccc(-c3ccccc3)cc24)cc1
InChIInChI=1S/C48H30BNS2/c1-5-13-31(14-6-1)33-21-23-45-37(25-33)39-27-43-41(29-47(39)51-45)49(35-17-9-3-10-18-35)42-30-48-40(28-44(42)50(43)36-19-11-4-12-20-36)38-26-34(22-24-46(38)52-48)32-15-7-2-8-16-32/h1-30H
InChIKeyHHNPDZFEQIFKHY-UHFFFAOYSA-N
XLogP12.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.72
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene with MolForge

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Related Compounds

4-(4-dibenzothiophen-2-ylphenyl)-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 153317108
15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene
CID 171467454
10-dibenzothiophen-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 174008588
18-(2,7-diphenylcarbazol-9-yl)-15,21-bis(2-phenylphenyl)-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
CID 176828600
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene
CID 163902410
15,21-diphenyl-18-(3,5,5,7-tetraphenylphenothiazin-10-yl)-11-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaene
CID 174130368
3-(9-phenylcarbazol-3-yl)-9-(18-phenyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)carbazole
CID 135171603
3-(8-phenyldibenzothiophen-2-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 118488408
18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
CID 174007934
18-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-15-(4-phenylphenyl)-25-(2-phenylpropan-2-yl)-21-[4-(2-phenylpropan-2-yl)phenyl]-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 166562749
10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-2,7-diphenylacridine
CID 71003882

Frequently Asked Questions

What is the IUPAC name of 2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene?
The IUPAC name of 2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene (CID 142543981) is 2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene.
What is the SMILES notation for 2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene?
The canonical SMILES for 2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene is c1ccc(B2c3cc4sc5ccc(-c6ccccc6)cc5c4cc3N(c3ccccc3)c3cc4c(cc32)sc2ccc(-c3ccccc3)cc24)cc1.
What is the InChIKey of 2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene?
The InChIKey is HHNPDZFEQIFKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BNS2/c1-5-13-31(14-6-1)33-21-23-45-37(25-33)39-27-43-41(29-47(39)51-45)49(35-17-9-3-10-18-35)42-30-48-40(28-44(42)50(43)36-19-11-4-12-20-36)38-26-34(22-24-46(38)52-48)32-15-7-2-8-16-32/h1-30H.
What are the key properties of 2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene?
2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene has a molecular weight of 695.72 g/mol, XLogP of 12.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,16,24-tetraphenyl-12,20-dithia-2-aza-16-boraheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6(11),7,9,14,17,19(27),21(26),22,24-dodecaene is sourced from PubChem (CID 142543981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).