17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]

C61H38N2OS — CID 142509931

IUPAC17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]
SMILESCc1cc(-c2ccc3c(c2)-n2c4ccccc4c4cccc(c42)C32c3ccccc3Oc3ccccc32)cc2c1sc1cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c12
InChIInChI=1S/C61H38N2OS/c1-37-32-41(33-46-58-43(21-15-29-57(58)65-60(37)46)42-34-51(38-16-4-2-5-17-38)62-52(35-42)39-18-6-3-7-19-39)40-30-31-47-54(36-40)63-53-26-11-8-20-44(53)45-22-14-25-50(59(45)63)61(47)48-23-9-12-27-55(48)64-56-28-13-10-24-49(56)61/h2-36H,1H3
InChIKeyYBBOIOCKJLIVFM-UHFFFAOYSA-N
MW847.05 g/mol
LogP16.32
Rot. Bonds4

About 17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]

17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene] (PubChem CID 142509931) has the molecular formula C61H38N2OS and a molecular weight of 847.05 g/mol. Its IUPAC name is 17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene].

Molecular Properties

Compound Name17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]
PubChem CID142509931
Molecular FormulaC61H38N2OS
Molecular Weight847.05 g/mol
Exact Mass846.27
IUPAC Name17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]
SMILESCc1cc(-c2ccc3c(c2)-n2c4ccccc4c4cccc(c42)C32c3ccccc3Oc3ccccc32)cc2c1sc1cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c12
InChIInChI=1S/C61H38N2OS/c1-37-32-41(33-46-58-43(21-15-29-57(58)65-60(37)46)42-34-51(38-16-4-2-5-17-38)62-52(35-42)39-18-6-3-7-19-39)40-30-31-47-54(36-40)63-53-26-11-8-20-44(53)45-22-14-25-50(59(45)63)61(47)48-23-9-12-27-55(48)64-56-28-13-10-24-49(56)61/h2-36H,1H3
InChIKeyYBBOIOCKJLIVFM-UHFFFAOYSA-N
XLogP16.32
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.05
LogP ≤ 516.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]?
The IUPAC name of 17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene] (CID 142509931) is 17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene].
What is the SMILES notation for 17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]?
The canonical SMILES for 17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene] is Cc1cc(-c2ccc3c(c2)-n2c4ccccc4c4cccc(c42)C32c3ccccc3Oc3ccccc32)cc2c1sc1cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c12.
What is the InChIKey of 17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]?
The InChIKey is YBBOIOCKJLIVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N2OS/c1-37-32-41(33-46-58-43(21-15-29-57(58)65-60(37)46)42-34-51(38-16-4-2-5-17-38)62-52(35-42)39-18-6-3-7-19-39)40-30-31-47-54(36-40)63-53-26-11-8-20-44(53)45-22-14-25-50(59(45)63)61(47)48-23-9-12-27-55(48)64-56-28-13-10-24-49(56)61/h2-36H,1H3.
What are the key properties of 17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]?
17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene] has a molecular weight of 847.05 g/mol, XLogP of 16.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[9-(2,6-diphenyl-4-pyridinyl)-4-methyldibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene] is sourced from PubChem (CID 142509931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).