[tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate

C97H97N40O3P5 — CID 153324864

IUPAC[tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate
SMILESO=C(O)OP(N=P(N(c1ccc[nH]1)c1ccc[nH]1)(N(c1ccc[nH]1)c1ccc[nH]1)N(c1ccc[nH]1)c1ccc[nH]1)(N=P(N(c1ccc[nH]1)c1ccc[nH]1)(N(c1ccc[nH]1)c1ccc[nH]1)N(c1ccc[nH]1)c1ccc[nH]1)(N=P(N(c1ccc[nH]1)c1ccc[nH]1)(N(c1ccc[nH]1)c1ccc[nH]1)N(c1ccc[nH]1)c1ccc[nH]1)N=P(N(c1ccc[nH]1)c1ccc[nH]1)(N(c1ccc[nH]1)c1ccc[nH]1)N(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C97H97N40O3P5/c138-97(139)140-145(122-141(126(73-25-1-49-98-73)74-26-2-50-99-74,127(75-27-3-51-100-75)76-28-4-52-101-76)128(77-29-5-53-102-77)78-30-6-54-103-78,123-142(129(79-31-7-55-104-79)80-32-8-56-105-80,130(81-33-9-57-106-81)82-34-10-58-107-82)131(83-35-11-59-108-83)84-36-12-60-109-84,124-143(132(85-37-13-61-110-85)86-38-14-62-111-86,133(87-39-15-63-112-87)88-40-16-64-113-88)134(89-41-17-65-114-89)90-42-18-66-115-90)125-144(135(91-43-19-67-116-91)92-44-20-68-117-92,136(93-45-21-69-118-93)94-46-22-70-119-94)137(95-47-23-71-120-95)96-48-24-72-121-96/h1-72,98-121H,(H,138,139)
InChIKeyKWXFEGPSYQPRLX-UHFFFAOYSA-N
MW2025.99 g/mol
LogP28.53
Rot. Bonds41

About [tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate

[tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate (PubChem CID 153324864) has the molecular formula C97H97N40O3P5 and a molecular weight of 2025.99 g/mol. Its IUPAC name is [tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate.

Molecular Properties

Compound Name[tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate
PubChem CID153324864
Molecular FormulaC97H97N40O3P5
Molecular Weight2025.99 g/mol
Exact Mass2024.74
IUPAC Name[tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate
SMILESO=C(O)OP(N=P(N(c1ccc[nH]1)c1ccc[nH]1)(N(c1ccc[nH]1)c1ccc[nH]1)N(c1ccc[nH]1)c1ccc[nH]1)(N=P(N(c1ccc[nH]1)c1ccc[nH]1)(N(c1ccc[nH]1)c1ccc[nH]1)N(c1ccc[nH]1)c1ccc[nH]1)(N=P(N(c1ccc[nH]1)c1ccc[nH]1)(N(c1ccc[nH]1)c1ccc[nH]1)N(c1ccc[nH]1)c1ccc[nH]1)N=P(N(c1ccc[nH]1)c1ccc[nH]1)(N(c1ccc[nH]1)c1ccc[nH]1)N(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C97H97N40O3P5/c138-97(139)140-145(122-141(126(73-25-1-49-98-73)74-26-2-50-99-74,127(75-27-3-51-100-75)76-28-4-52-101-76)128(77-29-5-53-102-77)78-30-6-54-103-78,123-142(129(79-31-7-55-104-79)80-32-8-56-105-80,130(81-33-9-57-106-81)82-34-10-58-107-82)131(83-35-11-59-108-83)84-36-12-60-109-84,124-143(132(85-37-13-61-110-85)86-38-14-62-111-86,133(87-39-15-63-112-87)88-40-16-64-113-88)134(89-41-17-65-114-89)90-42-18-66-115-90)125-144(135(91-43-19-67-116-91)92-44-20-68-117-92,136(93-45-21-69-118-93)94-46-22-70-119-94)137(95-47-23-71-120-95)96-48-24-72-121-96/h1-72,98-121H,(H,138,139)
InChIKeyKWXFEGPSYQPRLX-UHFFFAOYSA-N
XLogP28.53
TPSA513.81 Ų
H-Bond Donors25
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002025.99
LogP ≤ 528.53
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate?
The IUPAC name of [tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate (CID 153324864) is [tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate.
What is the SMILES notation for [tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate?
The canonical SMILES for [tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate is O=C(O)OP(N=P(N(c1ccc[nH]1)c1ccc[nH]1)(N(c1ccc[nH]1)c1ccc[nH]1)N(c1ccc[nH]1)c1ccc[nH]1)(N=P(N(c1ccc[nH]1)c1ccc[nH]1)(N(c1ccc[nH]1)c1ccc[nH]1)N(c1ccc[nH]1)c1ccc[nH]1)(N=P(N(c1ccc[nH]1)c1ccc[nH]1)(N(c1ccc[nH]1)c1ccc[nH]1)N(c1ccc[nH]1)c1ccc[nH]1)N=P(N(c1ccc[nH]1)c1ccc[nH]1)(N(c1ccc[nH]1)c1ccc[nH]1)N(c1ccc[nH]1)c1ccc[nH]1.
What is the InChIKey of [tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate?
The InChIKey is KWXFEGPSYQPRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H97N40O3P5/c138-97(139)140-145(122-141(126(73-25-1-49-98-73)74-26-2-50-99-74,127(75-27-3-51-100-75)76-28-4-52-101-76)128(77-29-5-53-102-77)78-30-6-54-103-78,123-142(129(79-31-7-55-104-79)80-32-8-56-105-80,130(81-33-9-57-106-81)82-34-10-58-107-82)131(83-35-11-59-108-83)84-36-12-60-109-84,124-143(132(85-37-13-61-110-85)86-38-14-62-111-86,133(87-39-15-63-112-87)88-40-16-64-113-88)134(89-41-17-65-114-89)90-42-18-66-115-90)125-144(135(91-43-19-67-116-91)92-44-20-68-117-92,136(93-45-21-69-118-93)94-46-22-70-119-94)137(95-47-23-71-120-95)96-48-24-72-121-96/h1-72,98-121H,(H,138,139).
What are the key properties of [tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate?
[tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate has a molecular weight of 2025.99 g/mol, XLogP of 28.53, 41 rotatable bonds, 25 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [tetrakis[[tris[bis(1H-pyrrol-2-yl)amino]-λ5-phosphanylidene]amino]-λ5-phosphanyl] hydrogen carbonate is sourced from PubChem (CID 153324864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).