10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine

C42H25BN2O2S2 — CID 123257995

IUPAC10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cc(N2c3ccccc3Oc3ccccc32)c2c3c1Sc1ccccc1B3c1ccccc1S2
InChIInChI=1S/C42H25BN2O2S2/c1-11-23-38-26(13-1)43-27-14-2-12-24-39(27)49-42-33(45-30-17-5-9-21-36(30)47-37-22-10-6-18-31(37)45)25-32(41(48-38)40(42)43)44-28-15-3-7-19-34(28)46-35-20-8-4-16-29(35)44/h1-25H
InChIKeyNDHGUPICCKPCGP-UHFFFAOYSA-N
MW664.62 g/mol
LogP10.28
Rot. Bonds2

About 10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine

10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine (PubChem CID 123257995) has the molecular formula C42H25BN2O2S2 and a molecular weight of 664.62 g/mol. Its IUPAC name is 10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine.

Molecular Properties

Compound Name10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine
PubChem CID123257995
Molecular FormulaC42H25BN2O2S2
Molecular Weight664.62 g/mol
Exact Mass664.15
IUPAC Name10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cc(N2c3ccccc3Oc3ccccc32)c2c3c1Sc1ccccc1B3c1ccccc1S2
InChIInChI=1S/C42H25BN2O2S2/c1-11-23-38-26(13-1)43-27-14-2-12-24-39(27)49-42-33(45-30-17-5-9-21-36(30)47-37-22-10-6-18-31(37)45)25-32(41(48-38)40(42)43)44-28-15-3-7-19-34(28)46-35-20-8-4-16-29(35)44/h1-25H
InChIKeyNDHGUPICCKPCGP-UHFFFAOYSA-N
XLogP10.28
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.62
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine with MolForge

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Related Compounds

12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene
CID 166007016
13,45-dioxa-20,26,32,38-tetraza-1,7,51-triboraheptadecacyclo[29.25.1.12,6.17,21.18,12.132,52.133,37.138,46.014,19.027,57.039,44.020,62.025,61.026,63.050,59.051,60.056,58]trihexaconta-2(63),3,5,8(62),9,11,14,16,18,21(61),22,24,27(57),28,30,33,35,37(60),39,41,43,46,48,50(59),52,54,56(58)-heptacosaene
CID 169037950
10-(2,4-dibromo-5-phenoxazin-10-ylphenyl)phenoxazine
CID 169004810
17-(4-phenothiazin-10-ylphenyl)-7-oxa-27-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 140927455
41,48-diphenyl-21-oxa-15,35,54-trithia-41,48-diaza-1,8,28-triborahexadecacyclo[47.11.1.18,16.128,36.02,47.04,45.05,24.07,22.09,14.025,44.027,42.029,34.053,61.055,60.020,63.040,62]trihexaconta-2,4,6,9,11,13,16,18,20(63),22,24,26,29,31,33,36,38,40(62),42,44,46,49(61),50,52,55,57,59-heptacosaene
CID 163509775
N,N-bis(3,5-dimethylphenyl)-22,28-bis(2-methylphenyl)-4,18-dioxa-32,46-dithia-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23(49),24,26,29,31(50),33,35,37,40,42,44,47-henicosaen-25-amine
CID 169037816
N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[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-dodecaen-19-amine
CID 155654356
11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine
CID 167665081
2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
CID 165381504
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
26-phenyl-16-pyridin-3-yl-2,19-dithia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
CID 165381800
10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine
CID 153468680

Frequently Asked Questions

What is the IUPAC name of 10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine?
The IUPAC name of 10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine (CID 123257995) is 10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine.
What is the SMILES notation for 10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine?
The canonical SMILES for 10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1cc(N2c3ccccc3Oc3ccccc32)c2c3c1Sc1ccccc1B3c1ccccc1S2.
What is the InChIKey of 10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine?
The InChIKey is NDHGUPICCKPCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2O2S2/c1-11-23-38-26(13-1)43-27-14-2-12-24-39(27)49-42-33(45-30-17-5-9-21-36(30)47-37-22-10-6-18-31(37)45)25-32(41(48-38)40(42)43)44-28-15-3-7-19-34(28)46-35-20-8-4-16-29(35)44/h1-25H.
What are the key properties of 10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine?
10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine has a molecular weight of 664.62 g/mol, XLogP of 10.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(12-phenoxazin-10-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl)phenoxazine is sourced from PubChem (CID 123257995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).