CID 156673431

C148H88BF6N10O2+ — CID 156673431

IUPAC—
SMILES[B][n+]1cc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1/N=C1\Nc2cccc3c(-c4ccc(N(c5ccc(/C(C#N)=C(\[N+]#[C-])c6ccc(N(c7ccc(-c8ccc9c%10c(cccc8%10)/C(=N/c8ncc(-c%10cccc%11c%10-c%10ccccc%10C%11(c%10ccccc%10)c%10ccccc%10)cc8C(F)(F)F)N9)cc7)c7ccc(-c8cccc9c8oc8ccccc89)cc7)cc6)cc5)c5ccc(-c6cccc7c6oc6ccccc67)cc5)cc4)ccc1c23
InChIInChI=1S/C148H88BF6N10O2/c1-157-138(94-66-78-106(79-67-94)165(104-74-62-92(63-75-104)112-43-23-47-118-114-37-17-21-55-133(114)167-140(112)118)102-70-58-90(59-71-102)108-82-83-131-136-115(108)44-24-48-121(136)141(160-131)161-143-128(147(150,151)152)84-95(87-158-143)109-40-25-51-126-134(109)119-38-14-18-49-124(119)145(126,97-28-6-2-7-29-97)98-30-8-3-9-31-98)123(86-156)93-64-76-105(77-65-93)164(103-72-60-91(61-73-103)111-42-22-46-117-113-36-16-20-54-132(113)166-139(111)117)101-68-56-89(57-69-101)107-80-81-122-137-116(107)45-27-53-130(137)159-142(122)162-144-129(148(153,154)155)85-96(88-163(144)149)110-41-26-52-127-135(110)120-39-15-19-50-125(120)146(127,99-32-10-4-11-33-99)100-34-12-5-13-35-100/h2-85,87-88H,(H,159,162)(H,158,160,161)/q+1/b138-123-
InChIKeyCPVYUAKLOWQGJK-UPEWWRSDSA-N
MW2163.20 g/mol
LogP38.43
Rot. Bonds20

About CID 156673431

CID 156673431 (PubChem CID 156673431) has the molecular formula C148H88BF6N10O2+ and a molecular weight of 2163.20 g/mol.

Molecular Properties

Compound NameCID 156673431
PubChem CID156673431
Molecular FormulaC148H88BF6N10O2+
Molecular Weight2163.20 g/mol
Exact Mass2161.71
IUPAC Name—
SMILES[B][n+]1cc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1/N=C1\Nc2cccc3c(-c4ccc(N(c5ccc(/C(C#N)=C(\[N+]#[C-])c6ccc(N(c7ccc(-c8ccc9c%10c(cccc8%10)/C(=N/c8ncc(-c%10cccc%11c%10-c%10ccccc%10C%11(c%10ccccc%10)c%10ccccc%10)cc8C(F)(F)F)N9)cc7)c7ccc(-c8cccc9c8oc8ccccc89)cc7)cc6)cc5)c5ccc(-c6cccc7c6oc6ccccc67)cc5)cc4)ccc1c23
InChIInChI=1S/C148H88BF6N10O2/c1-157-138(94-66-78-106(79-67-94)165(104-74-62-92(63-75-104)112-43-23-47-118-114-37-17-21-55-133(114)167-140(112)118)102-70-58-90(59-71-102)108-82-83-131-136-115(108)44-24-48-121(136)141(160-131)161-143-128(147(150,151)152)84-95(87-158-143)109-40-25-51-126-134(109)119-38-14-18-49-124(119)145(126,97-28-6-2-7-29-97)98-30-8-3-9-31-98)123(86-156)93-64-76-105(77-65-93)164(103-72-60-91(61-73-103)111-42-22-46-117-113-36-16-20-54-132(113)166-139(111)117)101-68-56-89(57-69-101)107-80-81-122-137-116(107)45-27-53-130(137)159-142(122)162-144-129(148(153,154)155)85-96(88-163(144)149)110-41-26-52-127-135(110)120-39-15-19-50-125(120)146(127,99-32-10-4-11-33-99)100-34-12-5-13-35-100/h2-85,87-88H,(H,159,162)(H,158,160,161)/q+1/b138-123-
InChIKeyCPVYUAKLOWQGJK-UPEWWRSDSA-N
XLogP38.43
TPSA126.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms167
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002163.20
LogP ≤ 538.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156673431?
The IUPAC name of CID 156673431 (CID 156673431) is not available.
What is the SMILES notation for CID 156673431?
The canonical SMILES for CID 156673431 is [B][n+]1cc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1/N=C1\Nc2cccc3c(-c4ccc(N(c5ccc(/C(C#N)=C(\[N+]#[C-])c6ccc(N(c7ccc(-c8ccc9c%10c(cccc8%10)/C(=N/c8ncc(-c%10cccc%11c%10-c%10ccccc%10C%11(c%10ccccc%10)c%10ccccc%10)cc8C(F)(F)F)N9)cc7)c7ccc(-c8cccc9c8oc8ccccc89)cc7)cc6)cc5)c5ccc(-c6cccc7c6oc6ccccc67)cc5)cc4)ccc1c23.
What is the InChIKey of CID 156673431?
The InChIKey is CPVYUAKLOWQGJK-UPEWWRSDSA-N. The full InChI is InChI=1S/C148H88BF6N10O2/c1-157-138(94-66-78-106(79-67-94)165(104-74-62-92(63-75-104)112-43-23-47-118-114-37-17-21-55-133(114)167-140(112)118)102-70-58-90(59-71-102)108-82-83-131-136-115(108)44-24-48-121(136)141(160-131)161-143-128(147(150,151)152)84-95(87-158-143)109-40-25-51-126-134(109)119-38-14-18-49-124(119)145(126,97-28-6-2-7-29-97)98-30-8-3-9-31-98)123(86-156)93-64-76-105(77-65-93)164(103-72-60-91(61-73-103)111-42-22-46-117-113-36-16-20-54-132(113)166-139(111)117)101-68-56-89(57-69-101)107-80-81-122-137-116(107)45-27-53-130(137)159-142(122)162-144-129(148(153,154)155)85-96(88-163(144)149)110-41-26-52-127-135(110)120-39-15-19-50-125(120)146(127,99-32-10-4-11-33-99)100-34-12-5-13-35-100/h2-85,87-88H,(H,159,162)(H,158,160,161)/q+1/b138-123-.
What are the key properties of CID 156673431?
CID 156673431 has a molecular weight of 2163.20 g/mol, XLogP of 38.43, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156673431 is sourced from PubChem (CID 156673431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).