3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene]

C60H38N2OS — CID 142509921

IUPAC3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene]
SMILESC1=c2c3n(c4ccccc24)-c2ccccc2C2(C=3CC1)c1ccccc1Oc1cc(-c3ccc4sc5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)c6)c5c4c3)ccc12
InChIInChI=1S/C60H38N2OS/c1-3-15-37(16-4-1)50-34-41(35-51(61-50)38-17-5-2-6-18-38)42-20-14-28-57-58(42)45-33-39(30-32-56(45)64-57)40-29-31-48-55(36-40)63-54-27-12-9-23-47(54)60(48)46-22-8-11-26-53(46)62-52-25-10-7-19-43(52)44-21-13-24-49(60)59(44)62/h1-12,14-23,25-36H,13,24H2
InChIKeyFEYFPJBSTLEPFZ-UHFFFAOYSA-N
MW835.04 g/mol
LogP14.24
Rot. Bonds4

About 3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene]

3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene] (PubChem CID 142509921) has the molecular formula C60H38N2OS and a molecular weight of 835.04 g/mol. Its IUPAC name is 3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene].

Molecular Properties

Compound Name3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene]
PubChem CID142509921
Molecular FormulaC60H38N2OS
Molecular Weight835.04 g/mol
Exact Mass834.27
IUPAC Name3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene]
SMILESC1=c2c3n(c4ccccc24)-c2ccccc2C2(C=3CC1)c1ccccc1Oc1cc(-c3ccc4sc5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)c6)c5c4c3)ccc12
InChIInChI=1S/C60H38N2OS/c1-3-15-37(16-4-1)50-34-41(35-51(61-50)38-17-5-2-6-18-38)42-20-14-28-57-58(42)45-33-39(30-32-56(45)64-57)40-29-31-48-55(36-40)63-54-27-12-9-23-47(54)60(48)46-22-8-11-26-53(46)62-52-25-10-7-19-43(52)44-21-13-24-49(60)59(44)62/h1-12,14-23,25-36H,13,24H2
InChIKeyFEYFPJBSTLEPFZ-UHFFFAOYSA-N
XLogP14.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.04
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene] with MolForge

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Related Compounds

N-[4-(16-fluoro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-11-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 156325151
N-[4-[10-(4-fluorophenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 156325392
2-(4-Fluorophenyl)-6-(16-oxa-24-thiahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17,19,21-undecaen-18-yl)-4-(4-phenylphenyl)pyridine
CID 162700665
3,4-Diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline
CID 138968602
29-[(2R)-2-ethylhexoxy]-12-[(2S)-2-ethylhexoxy]-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene
CID 168327414
6-(2-Methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine
CID 165167971
9-[4-[2,6-Di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole
CID 165168077
2-[20-(1,3-Benzothiazol-2-yl)-9,22-dioxaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3(8),4,6,10,12,14(28),15(27),16(21),17,19,23,25-tridecaen-7-yl]-1,3-benzothiazole
CID 57564834
9-[4-[2-Methyl-4-(8-phenyldibenzothiophen-2-yl)phenoxy]phenyl]carbazole
CID 70906826
3-[9-(3-Dibenzothiophen-2-ylphenyl)-6-phenylcarbazol-3-yl]oxy-6,9-diphenylcarbazole
CID 71232541
3-[9-Dibenzothiophen-2-yl-6-(2,4,6-trimethylphenyl)carbazol-3-yl]oxy-9-phenyl-6-(2,4,6-trimethylphenyl)carbazole
CID 71232546
3-[9-[3-(3-Dibenzothiophen-2-ylphenyl)phenyl]carbazol-3-yl]oxy-9-phenylcarbazole
CID 71232549

Frequently Asked Questions

What is the IUPAC name of 3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene]?
The IUPAC name of 3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene] (CID 142509921) is 3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene].
What is the SMILES notation for 3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene]?
The canonical SMILES for 3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene] is C1=c2c3n(c4ccccc24)-c2ccccc2C2(C=3CC1)c1ccccc1Oc1cc(-c3ccc4sc5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)c6)c5c4c3)ccc12.
What is the InChIKey of 3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene]?
The InChIKey is FEYFPJBSTLEPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2OS/c1-3-15-37(16-4-1)50-34-41(35-51(61-50)38-17-5-2-6-18-38)42-20-14-28-57-58(42)45-33-39(30-32-56(45)64-57)40-29-31-48-55(36-40)63-54-27-12-9-23-47(54)60(48)46-22-8-11-26-53(46)62-52-25-10-7-19-43(52)44-21-13-24-49(60)59(44)62/h1-12,14-23,25-36H,13,24H2.
What are the key properties of 3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene]?
3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene] has a molecular weight of 835.04 g/mol, XLogP of 14.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[9-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,12(20),14,16,18-octaene-13,9'-xanthene] is sourced from PubChem (CID 142509921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).