CID 157181697

C168H100N8O3S — CID 157181697

IUPAC—
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3cnc4c(c3)C3(c5ccccc5Oc5cc6c(cc53)-c3ccccc3C63c5ccccc5-c5ccccc53)c3cccnc3-4)c2)cc1.c1ccc(N(c2ccccc2)c2cnc3c(c2)C2(c4ccccc4Oc4cc5c(cc42)-c2ccccc2C52c4ccccc4-c4ccccc42)c2cccnc2-3)cc1.c1ccc2c(c1)Oc1cc3c(cc1C21c2cccnc2-c2ncc(-c4ccc5c(c4)sc4ccccc45)cc21)-c1ccccc1C31c2ccccc2-c2ccccc21
InChIInChI=1S/C60H37N3O.C54H33N3O.C54H30N2OS/c1-3-18-40(19-4-1)63(41-20-5-2-6-21-41)42-22-15-17-38(33-42)39-34-54-58(62-37-39)57-51(30-16-32-61-57)60(54)50-29-13-14-31-55(50)64-56-36-52-46(35-53(56)60)45-25-9-12-28-49(45)59(52)47-26-10-7-23-43(47)44-24-8-11-27-48(44)59;1-3-16-34(17-4-1)57(35-18-5-2-6-19-35)36-30-48-52(56-33-36)51-45(27-15-29-55-51)54(48)44-26-13-14-28-49(44)58-50-32-46-40(31-47(50)54)39-22-9-12-25-43(39)53(46)41-23-10-7-20-37(41)38-21-8-11-24-42(38)53;1-5-16-39-33(12-1)34-13-2-6-17-40(34)53(39)41-18-7-3-14-35(41)38-28-45-48(29-44(38)53)57-47-21-9-8-19-42(47)54(45)43-20-11-25-55-51(43)52-46(54)26-32(30-56-52)31-23-24-37-36-15-4-10-22-49(36)58-50(37)27-31/h1-37H;1-33H;1-30H
InChIKeyAOQIFASFYMWJCY-UHFFFAOYSA-N
MW2310.77 g/mol
LogP40.51
Rot. Bonds8

About CID 157181697

CID 157181697 (PubChem CID 157181697) has the molecular formula C168H100N8O3S and a molecular weight of 2310.77 g/mol.

Molecular Properties

Compound NameCID 157181697
PubChem CID157181697
Molecular FormulaC168H100N8O3S
Molecular Weight2310.77 g/mol
Exact Mass2308.76
IUPAC Name—
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3cnc4c(c3)C3(c5ccccc5Oc5cc6c(cc53)-c3ccccc3C63c5ccccc5-c5ccccc53)c3cccnc3-4)c2)cc1.c1ccc(N(c2ccccc2)c2cnc3c(c2)C2(c4ccccc4Oc4cc5c(cc42)-c2ccccc2C52c4ccccc4-c4ccccc42)c2cccnc2-3)cc1.c1ccc2c(c1)Oc1cc3c(cc1C21c2cccnc2-c2ncc(-c4ccc5c(c4)sc4ccccc45)cc21)-c1ccccc1C31c2ccccc2-c2ccccc21
InChIInChI=1S/C60H37N3O.C54H33N3O.C54H30N2OS/c1-3-18-40(19-4-1)63(41-20-5-2-6-21-41)42-22-15-17-38(33-42)39-34-54-58(62-37-39)57-51(30-16-32-61-57)60(54)50-29-13-14-31-55(50)64-56-36-52-46(35-53(56)60)45-25-9-12-28-49(45)59(52)47-26-10-7-23-43(47)44-24-8-11-27-48(44)59;1-3-16-34(17-4-1)57(35-18-5-2-6-19-35)36-30-48-52(56-33-36)51-45(27-15-29-55-51)54(48)44-26-13-14-28-49(44)58-50-32-46-40(31-47(50)54)39-22-9-12-25-43(39)53(46)41-23-10-7-20-37(41)38-21-8-11-24-42(38)53;1-5-16-39-33(12-1)34-13-2-6-17-40(34)53(39)41-18-7-3-14-35(41)38-28-45-48(29-44(38)53)57-47-21-9-8-19-42(47)54(45)43-20-11-25-55-51(43)52-46(54)26-32(30-56-52)31-23-24-37-36-15-4-10-22-49(36)58-50(37)27-31/h1-37H;1-33H;1-30H
InChIKeyAOQIFASFYMWJCY-UHFFFAOYSA-N
XLogP40.51
TPSA111.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002310.77
LogP ≤ 540.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 157181697?
The IUPAC name of CID 157181697 (CID 157181697) is not available.
What is the SMILES notation for CID 157181697?
The canonical SMILES for CID 157181697 is c1ccc(N(c2ccccc2)c2cccc(-c3cnc4c(c3)C3(c5ccccc5Oc5cc6c(cc53)-c3ccccc3C63c5ccccc5-c5ccccc53)c3cccnc3-4)c2)cc1.c1ccc(N(c2ccccc2)c2cnc3c(c2)C2(c4ccccc4Oc4cc5c(cc42)-c2ccccc2C52c4ccccc4-c4ccccc42)c2cccnc2-3)cc1.c1ccc2c(c1)Oc1cc3c(cc1C21c2cccnc2-c2ncc(-c4ccc5c(c4)sc4ccccc45)cc21)-c1ccccc1C31c2ccccc2-c2ccccc21.
What is the InChIKey of CID 157181697?
The InChIKey is AOQIFASFYMWJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3O.C54H33N3O.C54H30N2OS/c1-3-18-40(19-4-1)63(41-20-5-2-6-21-41)42-22-15-17-38(33-42)39-34-54-58(62-37-39)57-51(30-16-32-61-57)60(54)50-29-13-14-31-55(50)64-56-36-52-46(35-53(56)60)45-25-9-12-28-49(45)59(52)47-26-10-7-23-43(47)44-24-8-11-27-48(44)59;1-3-16-34(17-4-1)57(35-18-5-2-6-19-35)36-30-48-52(56-33-36)51-45(27-15-29-55-51)54(48)44-26-13-14-28-49(44)58-50-32-46-40(31-47(50)54)39-22-9-12-25-43(39)53(46)41-23-10-7-20-37(41)38-21-8-11-24-42(38)53;1-5-16-39-33(12-1)34-13-2-6-17-40(34)53(39)41-18-7-3-14-35(41)38-28-45-48(29-44(38)53)57-47-21-9-8-19-42(47)54(45)43-20-11-25-55-51(43)52-46(54)26-32(30-56-52)31-23-24-37-36-15-4-10-22-49(36)58-50(37)27-31/h1-37H;1-33H;1-30H.
What are the key properties of CID 157181697?
CID 157181697 has a molecular weight of 2310.77 g/mol, XLogP of 40.51, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157181697 is sourced from PubChem (CID 157181697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).