31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene

C34H38N2P2 — CID 140706592

IUPAC31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene
SMILESCc1c2cccc3c2nc2c(cccc12)CP(C(C)C)c1ccccc1NC1CC=CC=C1P(C(C)C)C3
InChIInChI=1S/C34H38N2P2/c1-22(2)37-20-25-12-10-14-27-24(5)28-15-11-13-26(34(28)36-33(25)27)21-38(23(3)4)32-19-9-7-17-30(32)35-29-16-6-8-18-31(29)37/h6-16,18-19,22-23,30,35H,17,20-21H2,1-5H3
InChIKeyPIMXIOMKXLEQBB-UHFFFAOYSA-N
MW536.64 g/mol
LogP9.44
Rot. Bonds2

About 31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene

31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene (PubChem CID 140706592) has the molecular formula C34H38N2P2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene.

Molecular Properties

Compound Name31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene
PubChem CID140706592
Molecular FormulaC34H38N2P2
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Name31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene
SMILESCc1c2cccc3c2nc2c(cccc12)CP(C(C)C)c1ccccc1NC1CC=CC=C1P(C(C)C)C3
InChIInChI=1S/C34H38N2P2/c1-22(2)37-20-25-12-10-14-27-24(5)28-15-11-13-26(34(28)36-33(25)27)21-38(23(3)4)32-19-9-7-17-30(32)35-29-16-6-8-18-31(29)37/h6-16,18-19,22-23,30,35H,17,20-21H2,1-5H3
InChIKeyPIMXIOMKXLEQBB-UHFFFAOYSA-N
XLogP9.44
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene with MolForge

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Related Compounds

10,18-dimethyl-14-phenyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene
CID 140706609
1-(10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)ethanone
CID 121005219
5-(2,3-dihydro-1H-indol-2-yl)-3-methyl-1,2,4-oxadiazole
CID 43111055
17-methoxy-9-methyl-6,20-diphenyl-13,27-diaza-6,20-diphosphahexacyclo[23.3.1.05,28.07,12.014,19.021,26]nonacosa-1(29),2,4,7(12),8,10,16,18,21,23,25,27-dodecaene
CID 159072081
10,18-dimethyl-7,21-diphenyl-6,22-dioxa-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1(31),2,4,8(13),9,11,17,19,23,25,27,29-dodecaene
CID 140706662
5-(2,3-dihydro-1H-indol-2-yl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 43095791
(2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-indole
CID 7047714
(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-indole
CID 7047713
ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid
CID 143742417
5-naphthalen-1-yl-9H-benzo[7]annulene
CID 142998872
ethane;9-methylanthracene;naphthalene
CID 161226057
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Frequently Asked Questions

What is the IUPAC name of 31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene?
The IUPAC name of 31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene (CID 140706592) is 31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene.
What is the SMILES notation for 31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene?
The canonical SMILES for 31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene is Cc1c2cccc3c2nc2c(cccc12)CP(C(C)C)c1ccccc1NC1CC=CC=C1P(C(C)C)C3.
What is the InChIKey of 31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene?
The InChIKey is PIMXIOMKXLEQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2P2/c1-22(2)37-20-25-12-10-14-27-24(5)28-15-11-13-26(34(28)36-33(25)27)21-38(23(3)4)32-19-9-7-17-30(32)35-29-16-6-8-18-31(29)37/h6-16,18-19,22-23,30,35H,17,20-21H2,1-5H3.
What are the key properties of 31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene?
31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene has a molecular weight of 536.64 g/mol, XLogP of 9.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 31-methyl-7,21-di(propan-2-yl)-14,29-diaza-7,21-diphosphahexacyclo[25.3.1.05,30.08,13.015,20.023,28]hentriaconta-1,3,5(30),8,10,12,17,19,23,25,27(31),28-dodecaene is sourced from PubChem (CID 140706592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).