1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole

C46H38N4O2 — CID 156627331

IUPAC1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2ccc3oc4ccc5oc6ccc(N7CN(c8ccccc8)c8ccccc87)cc6c5c4c3c2)c1
InChIInChI=1S/C46H38N4O2/c1-28(2)34-13-10-14-35(29(3)4)44(34)30-25-47-50(26-30)33-18-20-41-37(24-33)46-43(52-41)22-21-42-45(46)36-23-32(17-19-40(36)51-42)49-27-48(31-11-6-5-7-12-31)38-15-8-9-16-39(38)49/h5-26,28-29H,27H2,1-4H3
InChIKeyGURIYFYHCAHWPV-UHFFFAOYSA-N
MW678.84 g/mol
LogP12.83
Rot. Bonds6

About 1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole

1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole (PubChem CID 156627331) has the molecular formula C46H38N4O2 and a molecular weight of 678.84 g/mol. Its IUPAC name is 1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole.

Molecular Properties

Compound Name1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole
PubChem CID156627331
Molecular FormulaC46H38N4O2
Molecular Weight678.84 g/mol
Exact Mass678.30
IUPAC Name1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2ccc3oc4ccc5oc6ccc(N7CN(c8ccccc8)c8ccccc87)cc6c5c4c3c2)c1
InChIInChI=1S/C46H38N4O2/c1-28(2)34-13-10-14-35(29(3)4)44(34)30-25-47-50(26-30)33-18-20-41-37(24-33)46-43(52-41)22-21-42-45(46)36-23-32(17-19-40(36)51-42)49-27-48(31-11-6-5-7-12-31)38-15-8-9-16-39(38)49/h5-26,28-29H,27H2,1-4H3
InChIKeyGURIYFYHCAHWPV-UHFFFAOYSA-N
XLogP12.83
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole with MolForge

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Related Compounds

4-[2,6-di(propan-2-yl)phenyl]-1-phenylpyrazole
CID 134308768
1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole
CID 135344077
CID 156627330
CID 156627330
CID 156627313
CID 156627313
CID 156627382
CID 156627382
CID 175329232
CID 175329232
3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol
CID 138629061
[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazol-2-yl]-dimethyl-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]silane
CID 167381579
5-methyl-10-[18-(10-methylphenazin-5-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenazine
CID 59146951
5-[9-[3-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenyl]carbazol-2-yl]-2,9-bis[2,4,6-tri(propan-2-yl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 140932253
4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 159805878
1-(18-pyrazol-1-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)pyrazole
CID 156627335

Frequently Asked Questions

What is the IUPAC name of 1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole?
The IUPAC name of 1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole (CID 156627331) is 1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole.
What is the SMILES notation for 1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole?
The canonical SMILES for 1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole is CC(C)c1cccc(C(C)C)c1-c1cnn(-c2ccc3oc4ccc5oc6ccc(N7CN(c8ccccc8)c8ccccc87)cc6c5c4c3c2)c1.
What is the InChIKey of 1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole?
The InChIKey is GURIYFYHCAHWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4O2/c1-28(2)34-13-10-14-35(29(3)4)44(34)30-25-47-50(26-30)33-18-20-41-37(24-33)46-43(52-41)22-21-42-45(46)36-23-32(17-19-40(36)51-42)49-27-48(31-11-6-5-7-12-31)38-15-8-9-16-39(38)49/h5-26,28-29H,27H2,1-4H3.
What are the key properties of 1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole?
1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole has a molecular weight of 678.84 g/mol, XLogP of 12.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[18-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]-3-phenyl-2H-benzimidazole is sourced from PubChem (CID 156627331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).