CID 157479795

C176H115N15O — CID 157479795

IUPAC—
SMILESC.CC1(C)c2ccccc2C2(c3cc4c(cc31)C1(c3ccccc3-4)c3cccnc3-c3ncccc31)c1cccnc1-c1ncc(N(c3ccccc3)c3ccccc3)cc12.CC1(C)c2ccccc2C2(c3cc4c(cc31)C1(c3ccccc3-4)c3cccnc3-c3ncccc31)c1cccnc1-c1ncc(N3c4ccccc4Oc4ccccc43)cc12.c1ccc(C2(c3ccccc3)c3ccccc3C3(c4cc5c(cc42)C2(c4ccccc4-5)c4cccnc4-c4ncccc42)c2cccnc2-c2ncc(-n4c5ccccc5c5ccccc54)cc23)cc1
InChIInChI=1S/C65H39N5.C55H35N5O.C55H37N5.CH4/c1-3-18-40(19-4-1)63(41-20-5-2-6-21-41)48-26-11-12-27-49(48)65(52-30-17-35-68-61(52)62-56(65)36-42(39-69-62)70-57-31-13-8-23-44(57)45-24-9-14-32-58(45)70)54-37-46-43-22-7-10-25-47(43)64(53(46)38-55(54)63)50-28-15-33-66-59(50)60-51(64)29-16-34-67-60;1-53(2)36-16-5-6-17-37(36)55(40-20-13-27-58-51(40)52-44(55)28-32(31-59-52)60-45-21-7-9-23-47(45)61-48-24-10-8-22-46(48)60)43-29-34-33-14-3-4-15-35(33)54(41(34)30-42(43)53)38-18-11-25-56-49(38)50-39(54)19-12-26-57-50;1-53(2)40-22-11-12-23-41(40)55(44-26-15-29-58-51(44)52-48(55)30-36(33-59-52)60(34-16-5-3-6-17-34)35-18-7-4-8-19-35)47-31-38-37-20-9-10-21-39(37)54(45(38)32-46(47)53)42-24-13-27-56-49(42)50-43(54)25-14-28-57-50;/h1-39H;3-31H,1-2H3;3-33H,1-2H3;1H4
InChIKeyBWALZBNHVDTZOI-UHFFFAOYSA-N
MW2455.96 g/mol
LogP38.67
Rot. Bonds7

About CID 157479795

CID 157479795 (PubChem CID 157479795) has the molecular formula C176H115N15O and a molecular weight of 2455.96 g/mol.

Molecular Properties

Compound NameCID 157479795
PubChem CID157479795
Molecular FormulaC176H115N15O
Molecular Weight2455.96 g/mol
Exact Mass2453.94
IUPAC Name—
SMILESC.CC1(C)c2ccccc2C2(c3cc4c(cc31)C1(c3ccccc3-4)c3cccnc3-c3ncccc31)c1cccnc1-c1ncc(N(c3ccccc3)c3ccccc3)cc12.CC1(C)c2ccccc2C2(c3cc4c(cc31)C1(c3ccccc3-4)c3cccnc3-c3ncccc31)c1cccnc1-c1ncc(N3c4ccccc4Oc4ccccc43)cc12.c1ccc(C2(c3ccccc3)c3ccccc3C3(c4cc5c(cc42)C2(c4ccccc4-5)c4cccnc4-c4ncccc42)c2cccnc2-c2ncc(-n4c5ccccc5c5ccccc54)cc23)cc1
InChIInChI=1S/C65H39N5.C55H35N5O.C55H37N5.CH4/c1-3-18-40(19-4-1)63(41-20-5-2-6-21-41)48-26-11-12-27-49(48)65(52-30-17-35-68-61(52)62-56(65)36-42(39-69-62)70-57-31-13-8-23-44(57)45-24-9-14-32-58(45)70)54-37-46-43-22-7-10-25-47(43)64(53(46)38-55(54)63)50-28-15-33-66-59(50)60-51(64)29-16-34-67-60;1-53(2)36-16-5-6-17-37(36)55(40-20-13-27-58-51(40)52-44(55)28-32(31-59-52)60-45-21-7-9-23-47(45)61-48-24-10-8-22-46(48)60)43-29-34-33-14-3-4-15-35(33)54(41(34)30-42(43)53)38-18-11-25-56-49(38)50-39(54)19-12-26-57-50;1-53(2)40-22-11-12-23-41(40)55(44-26-15-29-58-51(44)52-48(55)30-36(33-59-52)60(34-16-5-3-6-17-34)35-18-7-4-8-19-35)47-31-38-37-20-9-10-21-39(37)54(45(38)32-46(47)53)42-24-13-27-56-49(42)50-43(54)25-14-28-57-50;/h1-39H;3-31H,1-2H3;3-33H,1-2H3;1H4
InChIKeyBWALZBNHVDTZOI-UHFFFAOYSA-N
XLogP38.67
TPSA175.32 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002455.96
LogP ≤ 538.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of CID 157479795?
The IUPAC name of CID 157479795 (CID 157479795) is not available.
What is the SMILES notation for CID 157479795?
The canonical SMILES for CID 157479795 is C.CC1(C)c2ccccc2C2(c3cc4c(cc31)C1(c3ccccc3-4)c3cccnc3-c3ncccc31)c1cccnc1-c1ncc(N(c3ccccc3)c3ccccc3)cc12.CC1(C)c2ccccc2C2(c3cc4c(cc31)C1(c3ccccc3-4)c3cccnc3-c3ncccc31)c1cccnc1-c1ncc(N3c4ccccc4Oc4ccccc43)cc12.c1ccc(C2(c3ccccc3)c3ccccc3C3(c4cc5c(cc42)C2(c4ccccc4-5)c4cccnc4-c4ncccc42)c2cccnc2-c2ncc(-n4c5ccccc5c5ccccc54)cc23)cc1.
What is the InChIKey of CID 157479795?
The InChIKey is BWALZBNHVDTZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39N5.C55H35N5O.C55H37N5.CH4/c1-3-18-40(19-4-1)63(41-20-5-2-6-21-41)48-26-11-12-27-49(48)65(52-30-17-35-68-61(52)62-56(65)36-42(39-69-62)70-57-31-13-8-23-44(57)45-24-9-14-32-58(45)70)54-37-46-43-22-7-10-25-47(43)64(53(46)38-55(54)63)50-28-15-33-66-59(50)60-51(64)29-16-34-67-60;1-53(2)36-16-5-6-17-37(36)55(40-20-13-27-58-51(40)52-44(55)28-32(31-59-52)60-45-21-7-9-23-47(45)61-48-24-10-8-22-46(48)60)43-29-34-33-14-3-4-15-35(33)54(41(34)30-42(43)53)38-18-11-25-56-49(38)50-39(54)19-12-26-57-50;1-53(2)40-22-11-12-23-41(40)55(44-26-15-29-58-51(44)52-48(55)30-36(33-59-52)60(34-16-5-3-6-17-34)35-18-7-4-8-19-35)47-31-38-37-20-9-10-21-39(37)54(45(38)32-46(47)53)42-24-13-27-56-49(42)50-43(54)25-14-28-57-50;/h1-39H;3-31H,1-2H3;3-33H,1-2H3;1H4.
What are the key properties of CID 157479795?
CID 157479795 has a molecular weight of 2455.96 g/mol, XLogP of 38.67, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157479795 is sourced from PubChem (CID 157479795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).