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

C72H48BN3S2 — CID 174130368

IUPAC15,21-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
SMILESc1ccc(-c2ccc3c(c2)S(c2ccccc2)(c2ccccc2)c2cc(-c4ccccc4)ccc2N3c2cc3c4c(c2)N(c2ccccc2)c2cc5sc6ccccc6c5cc2B4c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C72H48BN3S2/c1-7-23-49(24-8-1)51-39-41-63-70(43-51)78(56-31-15-5-16-32-56,57-33-17-6-18-34-57)71-44-52(50-25-9-2-10-26-50)40-42-64(71)76(63)55-45-66-72-67(46-55)75(54-29-13-4-14-30-54)65-48-69-59(58-35-19-22-38-68(58)77-69)47-61(65)73(72)60-36-20-21-37-62(60)74(66)53-27-11-3-12-28-53/h1-48H
InChIKeyZLYDXBNWJKFFRW-UHFFFAOYSA-N
MW1030.14 g/mol
LogP18.60
Rot. Bonds7

About 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

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 (PubChem CID 174130368) has the molecular formula C72H48BN3S2 and a molecular weight of 1030.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15,21-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
PubChem CID174130368
Molecular FormulaC72H48BN3S2
Molecular Weight1030.14 g/mol
Exact Mass1029.34
IUPAC Name15,21-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
SMILESc1ccc(-c2ccc3c(c2)S(c2ccccc2)(c2ccccc2)c2cc(-c4ccccc4)ccc2N3c2cc3c4c(c2)N(c2ccccc2)c2cc5sc6ccccc6c5cc2B4c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C72H48BN3S2/c1-7-23-49(24-8-1)51-39-41-63-70(43-51)78(56-31-15-5-16-32-56,57-33-17-6-18-34-57)71-44-52(50-25-9-2-10-26-50)40-42-64(71)76(63)55-45-66-72-67(46-55)75(54-29-13-4-14-30-54)65-48-69-59(58-35-19-22-38-68(58)77-69)47-61(65)73(72)60-36-20-21-37-62(60)74(66)53-27-11-3-12-28-53/h1-48H
InChIKeyZLYDXBNWJKFFRW-UHFFFAOYSA-N
XLogP18.60
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.14
LogP ≤ 518.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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
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-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
15,21-bis(3-phenyldibenzothiophen-2-yl)-11,25-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene
CID 171728515
11-[4-[12-[4-(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-nonaen-11-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl]phenyl]-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 155605734
4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 167381288
10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine
CID 174130737
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
4,11,17-triphenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167381304
8,14-diphenyl-11-(3-phenylphenyl)-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 123824531
11-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 174130931

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3c(c2)S(c2ccccc2)(c2ccccc2)c2cc(-c4ccccc4)ccc2N3c2cc3c4c(c2)N(c2ccccc2)c2cc5sc6ccccc6c5cc2B4c2ccccc2N3c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is ZLYDXBNWJKFFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48BN3S2/c1-7-23-49(24-8-1)51-39-41-63-70(43-51)78(56-31-15-5-16-32-56,57-33-17-6-18-34-57)71-44-52(50-25-9-2-10-26-50)40-42-64(71)76(63)55-45-66-72-67(46-55)75(54-29-13-4-14-30-54)65-48-69-59(58-35-19-22-38-68(58)77-69)47-61(65)73(72)60-36-20-21-37-62(60)74(66)53-27-11-3-12-28-53/h1-48H.
What are the key properties of 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?
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 has a molecular weight of 1030.14 g/mol, XLogP of 18.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174130368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).