CID 161378653

C210H139N9O — CID 161378653

IUPAC—
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)cccc32)c2ccccc21.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4-c4ccccc4C54c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)n3)c2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4-c4ccccc4C54c5ccccc5N(c5ccccc5)c5ccccc54)n3)c2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)n3)c2)cc1
InChIInChI=1S/C60H38N2.C53H35N3.C50H36N2.C47H30N2O/c1-3-19-39(20-4-1)41-23-17-24-42(37-41)56-38-55(40-21-5-2-6-22-40)61-58(62-56)46-28-18-36-54-57(46)45-27-9-12-31-49(45)60(54)52-34-15-13-32-50(52)59(51-33-14-16-35-53(51)60)47-29-10-7-25-43(47)44-26-8-11-30-48(44)59;1-4-18-36(19-5-1)38-22-16-23-39(34-38)48-35-47(37-20-6-2-7-21-37)54-52(55-48)42-27-17-31-46-51(42)41-26-10-11-28-43(41)53(46)44-29-12-14-32-49(44)56(40-24-8-3-9-25-40)50-33-15-13-30-45(50)53;1-49(2)40-26-11-13-28-42(40)50(43-29-14-12-27-41(43)49)39-25-10-9-23-37(39)47-38(24-16-30-44(47)50)48-51-45(34-19-7-4-8-20-34)32-46(52-48)36-22-15-21-35(31-36)33-17-5-3-6-18-33;1-3-15-31(16-4-1)33-19-13-20-34(29-33)42-30-41(32-17-5-2-6-18-32)48-46(49-42)36-22-14-26-40-45(36)35-21-7-8-23-37(35)47(40)38-24-9-11-27-43(38)50-44-28-12-10-25-39(44)47/h1-38H;1-35H;3-32H,1-2H3;1-30H
InChIKeyVRKMYURPSDHBBO-UHFFFAOYSA-N
MW2804.48 g/mol
LogP51.24
Rot. Bonds17

About CID 161378653

CID 161378653 (PubChem CID 161378653) has the molecular formula C210H139N9O and a molecular weight of 2804.48 g/mol.

Molecular Properties

Compound NameCID 161378653
PubChem CID161378653
Molecular FormulaC210H139N9O
Molecular Weight2804.48 g/mol
Exact Mass2802.11
IUPAC Name—
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)cccc32)c2ccccc21.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4-c4ccccc4C54c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)n3)c2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4-c4ccccc4C54c5ccccc5N(c5ccccc5)c5ccccc54)n3)c2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)n3)c2)cc1
InChIInChI=1S/C60H38N2.C53H35N3.C50H36N2.C47H30N2O/c1-3-19-39(20-4-1)41-23-17-24-42(37-41)56-38-55(40-21-5-2-6-22-40)61-58(62-56)46-28-18-36-54-57(46)45-27-9-12-31-49(45)60(54)52-34-15-13-32-50(52)59(51-33-14-16-35-53(51)60)47-29-10-7-25-43(47)44-26-8-11-30-48(44)59;1-4-18-36(19-5-1)38-22-16-23-39(34-38)48-35-47(37-20-6-2-7-21-37)54-52(55-48)42-27-17-31-46-51(42)41-26-10-11-28-43(41)53(46)44-29-12-14-32-49(44)56(40-24-8-3-9-25-40)50-33-15-13-30-45(50)53;1-49(2)40-26-11-13-28-42(40)50(43-29-14-12-27-41(43)49)39-25-10-9-23-37(39)47-38(24-16-30-44(47)50)48-51-45(34-19-7-4-8-20-34)32-46(52-48)36-22-15-21-35(31-36)33-17-5-3-6-18-33;1-3-15-31(16-4-1)33-19-13-20-34(29-33)42-30-41(32-17-5-2-6-18-32)48-46(49-42)36-22-14-26-40-45(36)35-21-7-8-23-37(35)47(40)38-24-9-11-27-43(38)50-44-28-12-10-25-39(44)47/h1-38H;1-35H;3-32H,1-2H3;1-30H
InChIKeyVRKMYURPSDHBBO-UHFFFAOYSA-N
XLogP51.24
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms220
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002804.48
LogP ≤ 551.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

10-phenyl-4'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 139521151
10-phenyl-4'-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]spiro[acridine-9,9'-fluorene]
CID 146663709
4-phenyl-2-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine
CID 146661051
4-(4-naphthalen-2-ylphenyl)-6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine
CID 158505780
2'-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 167176793
2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine
CID 142480360
10-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[acridine-9,9'-xanthene]
CID 146654706
3-[3-[4-phenyl-6-[3-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-2-yl]phenyl]aniline
CID 146494811
2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297864
2'-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263243
4-naphthalen-2-yl-6-phenyl-2-[2-[4-[3-[4-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
CID 137388695
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947343

Frequently Asked Questions

What is the IUPAC name of CID 161378653?
The IUPAC name of CID 161378653 (CID 161378653) is not available.
What is the SMILES notation for CID 161378653?
The canonical SMILES for CID 161378653 is CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)cccc32)c2ccccc21.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4-c4ccccc4C54c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)n3)c2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4-c4ccccc4C54c5ccccc5N(c5ccccc5)c5ccccc54)n3)c2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)n3)c2)cc1.
What is the InChIKey of CID 161378653?
The InChIKey is VRKMYURPSDHBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2.C53H35N3.C50H36N2.C47H30N2O/c1-3-19-39(20-4-1)41-23-17-24-42(37-41)56-38-55(40-21-5-2-6-22-40)61-58(62-56)46-28-18-36-54-57(46)45-27-9-12-31-49(45)60(54)52-34-15-13-32-50(52)59(51-33-14-16-35-53(51)60)47-29-10-7-25-43(47)44-26-8-11-30-48(44)59;1-4-18-36(19-5-1)38-22-16-23-39(34-38)48-35-47(37-20-6-2-7-21-37)54-52(55-48)42-27-17-31-46-51(42)41-26-10-11-28-43(41)53(46)44-29-12-14-32-49(44)56(40-24-8-3-9-25-40)50-33-15-13-30-45(50)53;1-49(2)40-26-11-13-28-42(40)50(43-29-14-12-27-41(43)49)39-25-10-9-23-37(39)47-38(24-16-30-44(47)50)48-51-45(34-19-7-4-8-20-34)32-46(52-48)36-22-15-21-35(31-36)33-17-5-3-6-18-33;1-3-15-31(16-4-1)33-19-13-20-34(29-33)42-30-41(32-17-5-2-6-18-32)48-46(49-42)36-22-14-26-40-45(36)35-21-7-8-23-37(35)47(40)38-24-9-11-27-43(38)50-44-28-12-10-25-39(44)47/h1-38H;1-35H;3-32H,1-2H3;1-30H.
What are the key properties of CID 161378653?
CID 161378653 has a molecular weight of 2804.48 g/mol, XLogP of 51.24, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161378653 is sourced from PubChem (CID 161378653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).