CID 158622991

C194H152N28O12 — CID 158622991

IUPAC—
SMILESCC(C)c1ccc(-c2nc3nc(n2)-c2ccc(cc2)NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2nc(nc(-c4ccc(C(C)C)cc4)n2)-c2ccc(cc2)NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2nc(nc(-c4ccc(C(C)C)cc4)n2)-c2ccc(cc2)CC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2nc(nc(-c4ccc(C(C)C)cc4)n2)-c2ccc(cc2)NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2nc(nc(-c4ccc(C(C)C)cc4)n2)-c2ccc(cc2)NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2nc(nc(-c4ccc(C(C)C)cc4)n2)-c2ccc(cc2)NC(=O)c2ccc(cc2)C(=O)Cc2ccc-3cc2)cc1
InChIInChI=1S/C194H152N28O12/c1-111(2)119-21-37-129(38-22-119)169-205-167-127-17-13-117(14-18-127)109-165(223)125-33-49-145(50-34-125)185(225)195-155-89-73-137(74-90-155)177-211-171(131-41-25-121(26-42-131)113(5)6)213-179(219-177)139-77-97-159(98-78-139)199-191(231)151-61-65-153(66-62-151)193(233)203-163-105-85-143(86-106-163)183-217-174(134-47-31-124(32-48-134)116(11)12)218-184(222-183)144-87-107-164(108-88-144)204-194(234)154-67-63-152(64-68-154)192(232)200-160-99-79-140(80-100-160)180-214-172(132-43-27-122(28-44-132)114(7)8)212-178(220-180)138-75-91-156(92-76-138)196-186(226)146-51-35-126(36-52-146)166(224)110-118-15-19-128(20-16-118)168-206-170(130-39-23-120(24-40-130)112(3)4)210-176(208-168)136-71-95-158(96-72-136)198-188(228)148-55-59-150(60-56-148)190(230)202-162-103-83-142(84-104-162)182-216-173(133-45-29-123(30-46-133)115(9)10)215-181(221-182)141-81-101-161(102-82-141)201-189(229)149-57-53-147(54-58-149)187(227)197-157-93-69-135(70-94-157)175(207-167)209-169/h13-108,111-116H,109-110H2,1-12H3,(H,195,225)(H,196,226)(H,197,227)(H,198,228)(H,199,231)(H,200,232)(H,201,229)(H,202,230)(H,203,233)(H,204,234)
InChIKeyHYFUBTOVEMWCDL-UHFFFAOYSA-N
MW3067.53 g/mol
LogP41.23
Rot. Bonds12

About CID 158622991

CID 158622991 (PubChem CID 158622991) has the molecular formula C194H152N28O12 and a molecular weight of 3067.53 g/mol.

Molecular Properties

Compound NameCID 158622991
PubChem CID158622991
Molecular FormulaC194H152N28O12
Molecular Weight3067.53 g/mol
Exact Mass3065.21
IUPAC Name—
SMILESCC(C)c1ccc(-c2nc3nc(n2)-c2ccc(cc2)NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2nc(nc(-c4ccc(C(C)C)cc4)n2)-c2ccc(cc2)NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2nc(nc(-c4ccc(C(C)C)cc4)n2)-c2ccc(cc2)CC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2nc(nc(-c4ccc(C(C)C)cc4)n2)-c2ccc(cc2)NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2nc(nc(-c4ccc(C(C)C)cc4)n2)-c2ccc(cc2)NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2nc(nc(-c4ccc(C(C)C)cc4)n2)-c2ccc(cc2)NC(=O)c2ccc(cc2)C(=O)Cc2ccc-3cc2)cc1
InChIInChI=1S/C194H152N28O12/c1-111(2)119-21-37-129(38-22-119)169-205-167-127-17-13-117(14-18-127)109-165(223)125-33-49-145(50-34-125)185(225)195-155-89-73-137(74-90-155)177-211-171(131-41-25-121(26-42-131)113(5)6)213-179(219-177)139-77-97-159(98-78-139)199-191(231)151-61-65-153(66-62-151)193(233)203-163-105-85-143(86-106-163)183-217-174(134-47-31-124(32-48-134)116(11)12)218-184(222-183)144-87-107-164(108-88-144)204-194(234)154-67-63-152(64-68-154)192(232)200-160-99-79-140(80-100-160)180-214-172(132-43-27-122(28-44-132)114(7)8)212-178(220-180)138-75-91-156(92-76-138)196-186(226)146-51-35-126(36-52-146)166(224)110-118-15-19-128(20-16-118)168-206-170(130-39-23-120(24-40-130)112(3)4)210-176(208-168)136-71-95-158(96-72-136)198-188(228)148-55-59-150(60-56-148)190(230)202-162-103-83-142(84-104-162)182-216-173(133-45-29-123(30-46-133)115(9)10)215-181(221-182)141-81-101-161(102-82-141)201-189(229)149-57-53-147(54-58-149)187(227)197-157-93-69-135(70-94-157)175(207-167)209-169/h13-108,111-116H,109-110H2,1-12H3,(H,195,225)(H,196,226)(H,197,227)(H,198,228)(H,199,231)(H,200,232)(H,201,229)(H,202,230)(H,203,233)(H,204,234)
InChIKeyHYFUBTOVEMWCDL-UHFFFAOYSA-N
XLogP41.23
TPSA557.16 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003067.53
LogP ≤ 541.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Analyze CID 158622991 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158622991?
The IUPAC name of CID 158622991 (CID 158622991) is not available.
What is the SMILES notation for CID 158622991?
The canonical SMILES for CID 158622991 is CC(C)c1ccc(-c2nc3nc(n2)-c2ccc(cc2)NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2nc(nc(-c4ccc(C(C)C)cc4)n2)-c2ccc(cc2)NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2nc(nc(-c4ccc(C(C)C)cc4)n2)-c2ccc(cc2)CC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2nc(nc(-c4ccc(C(C)C)cc4)n2)-c2ccc(cc2)NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2nc(nc(-c4ccc(C(C)C)cc4)n2)-c2ccc(cc2)NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2nc(nc(-c4ccc(C(C)C)cc4)n2)-c2ccc(cc2)NC(=O)c2ccc(cc2)C(=O)Cc2ccc-3cc2)cc1.
What is the InChIKey of CID 158622991?
The InChIKey is HYFUBTOVEMWCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C194H152N28O12/c1-111(2)119-21-37-129(38-22-119)169-205-167-127-17-13-117(14-18-127)109-165(223)125-33-49-145(50-34-125)185(225)195-155-89-73-137(74-90-155)177-211-171(131-41-25-121(26-42-131)113(5)6)213-179(219-177)139-77-97-159(98-78-139)199-191(231)151-61-65-153(66-62-151)193(233)203-163-105-85-143(86-106-163)183-217-174(134-47-31-124(32-48-134)116(11)12)218-184(222-183)144-87-107-164(108-88-144)204-194(234)154-67-63-152(64-68-154)192(232)200-160-99-79-140(80-100-160)180-214-172(132-43-27-122(28-44-132)114(7)8)212-178(220-180)138-75-91-156(92-76-138)196-186(226)146-51-35-126(36-52-146)166(224)110-118-15-19-128(20-16-118)168-206-170(130-39-23-120(24-40-130)112(3)4)210-176(208-168)136-71-95-158(96-72-136)198-188(228)148-55-59-150(60-56-148)190(230)202-162-103-83-142(84-104-162)182-216-173(133-45-29-123(30-46-133)115(9)10)215-181(221-182)141-81-101-161(102-82-141)201-189(229)149-57-53-147(54-58-149)187(227)197-157-93-69-135(70-94-157)175(207-167)209-169/h13-108,111-116H,109-110H2,1-12H3,(H,195,225)(H,196,226)(H,197,227)(H,198,228)(H,199,231)(H,200,232)(H,201,229)(H,202,230)(H,203,233)(H,204,234).
What are the key properties of CID 158622991?
CID 158622991 has a molecular weight of 3067.53 g/mol, XLogP of 41.23, 12 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158622991 is sourced from PubChem (CID 158622991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).