CID 134360272

C138H66N34 — CID 134360272

About CID 134360272

CID 134360272 (PubChem CID 134360272) has the molecular formula C138H66N34 and a molecular weight of 2200.28 g/mol.

Molecular Properties

• Compound Name: CID 134360272
• PubChem CID: 134360272
• Molecular Formula: C138H66N34
• Molecular Weight: 2200.28 g/mol
• Exact Mass: 2198.62
• IUPAC Name: —
• SMILES: c1cnc2c(-c3ccc4c(n3)c3nc(-c5cccc6cccnc56)ccc3c3nc5c(nc43)-c3nc-5nc4[nH]c(nc5nc(nc6[nH]c(n3)c3nc7nc8c9ccc(-c%10cccc%11cccnc%10%11)nc9c9nc(-c%10cccc%11cccnc%10%11)ccc9c8nc7nc63)-c3nc6c7ccc(-c8cccc9cccnc89)nc7c7nc(-c8cccc9cccnc89)ccc7c6nc3-5)c3nc5c6ccc(-c7cccc8cccnc78)nc6c6nc(-c7cccc8cccnc78)ccc6c5nc43)cccc2c1
• InChI: InChI=1S/C138H66N34/c1-17-65-25-9-57-139-97(65)73(33-1)89-49-41-81-105(147-89)106-82(42-50-90(148-106)74-34-2-18-66-26-10-58-140-98(66)74)114-113(81)155-121-122(156-114)130-165-129(121)166-131-123-125(159-117-85-45-53-93(77-37-5-21-69-29-13-61-143-101(69)77)151-109(85)107-83(115(117)157-123)43-51-91(149-107)75-35-3-19-67-27-11-59-141-99(67)75)133(168-131)170-135-127-128(164-138-137(163-127)161-119-87-47-55-95(79-39-7-23-71-31-15-63-145-103(71)79)153-111(87)112-88(120(119)162-138)48-56-96(154-112)80-40-8-24-72-32-16-64-146-104(72)80)136(172-135)171-134-126-124(132(167-130)169-134)158-116-84-44-52-92(76-36-4-20-68-28-12-60-142-100(68)76)150-108(84)110-86(118(116)160-126)46-54-94(152-110)78-38-6-22-70-30-14-62-144-102(70)78/h1-64H,(H2,165,166,167,168,169,170,171,172)
• InChIKey: HPTIYJRVPNTTTQ-UHFFFAOYSA-N
• XLogP: 28.69
• TPSA: 444.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 8
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2200.28
LogP ≤ 5	28.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 134360272?

The IUPAC name of CID 134360272 (CID 134360272) is not available.

What is the SMILES notation for CID 134360272?

The canonical SMILES for CID 134360272 is c1cnc2c(-c3ccc4c(n3)c3nc(-c5cccc6cccnc56)ccc3c3nc5c(nc43)-c3nc-5nc4[nH]c(nc5nc(nc6[nH]c(n3)c3nc7nc8c9ccc(-c%10cccc%11cccnc%10%11)nc9c9nc(-c%10cccc%11cccnc%10%11)ccc9c8nc7nc63)-c3nc6c7ccc(-c8cccc9cccnc89)nc7c7nc(-c8cccc9cccnc89)ccc7c6nc3-5)c3nc5c6ccc(-c7cccc8cccnc78)nc6c6nc(-c7cccc8cccnc78)ccc6c5nc43)cccc2c1.

What is the InChIKey of CID 134360272?

The InChIKey is HPTIYJRVPNTTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H66N34/c1-17-65-25-9-57-139-97(65)73(33-1)89-49-41-81-105(147-89)106-82(42-50-90(148-106)74-34-2-18-66-26-10-58-140-98(66)74)114-113(81)155-121-122(156-114)130-165-129(121)166-131-123-125(159-117-85-45-53-93(77-37-5-21-69-29-13-61-143-101(69)77)151-109(85)107-83(115(117)157-123)43-51-91(149-107)75-35-3-19-67-27-11-59-141-99(67)75)133(168-131)170-135-127-128(164-138-137(163-127)161-119-87-47-55-95(79-39-7-23-71-31-15-63-145-103(71)79)153-111(87)112-88(120(119)162-138)48-56-96(154-112)80-40-8-24-72-32-16-64-146-104(72)80)136(172-135)171-134-126-124(132(167-130)169-134)158-116-84-44-52-92(76-36-4-20-68-28-12-60-142-100(68)76)150-108(84)110-86(118(116)160-126)46-54-94(152-110)78-38-6-22-70-30-14-62-144-102(70)78/h1-64H,(H2,165,166,167,168,169,170,171,172).

What are the key properties of CID 134360272?

CID 134360272 has a molecular weight of 2200.28 g/mol, XLogP of 28.69, 8 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 134360272 is sourced from PubChem (CID 134360272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).