3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol

C31H28N2O — CID 135379681

IUPAC3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(O)ccc3c3cc4ccccc4cc3n12
InChIInChI=1S/C31H28N2O/c1-18(2)23-10-7-11-24(19(3)4)30(23)29-17-32-31-27-16-22(34)12-13-25(27)26-14-20-8-5-6-9-21(20)15-28(26)33(29)31/h5-19,34H,1-4H3
InChIKeyONPXMVZGEZEWGZ-UHFFFAOYSA-N
MW444.58 g/mol
LogP8.41
Rot. Bonds3

About 3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol

3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol (PubChem CID 135379681) has the molecular formula C31H28N2O and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol
PubChem CID135379681
Molecular FormulaC31H28N2O
Molecular Weight444.58 g/mol
Exact Mass444.22
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(O)ccc3c3cc4ccccc4cc3n12
InChIInChI=1S/C31H28N2O/c1-18(2)23-10-7-11-24(19(3)4)30(23)29-17-32-31-27-16-22(34)12-13-25(27)26-14-20-8-5-6-9-21(20)15-28(26)33(29)31/h5-19,34H,1-4H3
InChIKeyONPXMVZGEZEWGZ-UHFFFAOYSA-N
XLogP8.41
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 140948571
3-[2,6-di(propan-2-yl)phenyl]-11-[(6-phenoxy-2-pyridinyl)oxy]imidazo[1,2-f]phenanthridine
CID 140593578
3-[2,6-di(propan-2-yl)phenyl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,10,12,14-heptaen-9-one
CID 135379616
3-[2,6-di(propan-2-yl)phenyl]-11-[2-(3-pyridin-2-yloxyphenyl)propan-2-yl]imidazo[1,2-f]phenanthridine
CID 140593309
3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610852
7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine
CID 66827176
3-[2,6-di(propan-2-yl)phenyl]-11-[[3-[2,6-di(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-id-11-yl]oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 140593918
5-propan-2-ylnaphthalen-2-ol
CID 19011144
CID 58262191
CID 58262191
3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610768
3-(2,6-dibromophenyl)-11-methoxyimidazo[1,2-f]phenanthridine
CID 70654518
4-[[11-[2,6-di(propan-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-11,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610859

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol (CID 135379681) is 3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol is CC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(O)ccc3c3cc4ccccc4cc3n12.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol?
The InChIKey is ONPXMVZGEZEWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O/c1-18(2)23-10-7-11-24(19(3)4)30(23)29-17-32-31-27-16-22(34)12-13-25(27)26-14-20-8-5-6-9-21(20)15-28(26)33(29)31/h5-19,34H,1-4H3.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol?
3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol has a molecular weight of 444.58 g/mol, XLogP of 8.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol is sourced from PubChem (CID 135379681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).