2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene

C51H57NO — CID 126598367

IUPAC2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene
SMILESCC1(C)c2cc3c(cc2N(c2ccc(-c4cccc5c4oc4ccccc45)cc2)c2cc4c(cc21)C(C)(C)C(C)(C)C4(C)C)C(C)(C)C(C)(C)C3(C)C
InChIInChI=1S/C51H57NO/c1-45(2)39-26-35-37(48(7,8)50(11,12)46(35,3)4)28-41(39)52(42-29-38-36(27-40(42)45)47(5,6)51(13,14)49(38,9)10)31-24-22-30(23-25-31)32-19-17-20-34-33-18-15-16-21-43(33)53-44(32)34/h15-29H,1-14H3
InChIKeyQKHMCNGDJXPOKP-UHFFFAOYSA-N
MW700.02 g/mol
LogP14.55
Rot. Bonds2

About 2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene

2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene (PubChem CID 126598367) has the molecular formula C51H57NO and a molecular weight of 700.02 g/mol. Its IUPAC name is 2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene.

Molecular Properties

Compound Name2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene
PubChem CID126598367
Molecular FormulaC51H57NO
Molecular Weight700.02 g/mol
Exact Mass699.44
IUPAC Name2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene
SMILESCC1(C)c2cc3c(cc2N(c2ccc(-c4cccc5c4oc4ccccc45)cc2)c2cc4c(cc21)C(C)(C)C(C)(C)C4(C)C)C(C)(C)C(C)(C)C3(C)C
InChIInChI=1S/C51H57NO/c1-45(2)39-26-35-37(48(7,8)50(11,12)46(35,3)4)28-41(39)52(42-29-38-36(27-40(42)45)47(5,6)51(13,14)49(38,9)10)31-24-22-30(23-25-31)32-19-17-20-34-33-18-15-16-21-43(33)53-44(32)34/h15-29H,1-14H3
InChIKeyQKHMCNGDJXPOKP-UHFFFAOYSA-N
XLogP14.55
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.02
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene with MolForge

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Related Compounds

2-dibenzofuran-4-yl-9,9-dimethyl-7-phenyl-10-(4-phenylphenyl)acridine
CID 70936203
6-(4-dibenzofuran-4-ylphenyl)-1,1,2,2,3,3-hexamethyl-9H-cyclopenta[b]carbazole
CID 126598409
10-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine;10-[4-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine;9,9-dimethyl-10-[4-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]acridine
CID 159018235
2-dibenzofuran-4-yl-10-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10'-(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 118465153
15,21-ditert-butyl-12,18-bis(4-dibenzofuran-4-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
CID 170723370
33-(4-dibenzofuran-4-ylphenyl)-15,27,27-trimethyl-4-oxa-33-azadecacyclo[32.2.2.122,26.125,28.02,14.03,11.05,10.015,23.016,21.032,39]tetraconta-1(36),2(14),3(11),5,7,9,12,16,18,20,22(40),23,25,28(39),29,31,34,37-octadecaene
CID 155095530
3,6-di(dibenzofuran-4-yl)-10,10-dimethylanthracen-9-one
CID 71260985
N,N-bis(4-dibenzofuran-4-ylphenyl)-4-[4-(9,9-dimethylfluoren-3-yl)phenyl]aniline
CID 168839960
3-dibenzofuran-2-yl-9-(4-dibenzofuran-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)carbazole
CID 121449411
2-dibenzofuran-4-yl-4-[1,1,2,2,3,3-hexamethyl-6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]inden-5-yl]-6-phenyl-1,3,5-triazine
CID 170567750
N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethyl-7-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 67964106
25-dibenzofuran-4-yl-38,38-dimethyl-11,18,31-triphenyl-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene
CID 134428556

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene?
The IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene (CID 126598367) is 2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene.
What is the SMILES notation for 2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene?
The canonical SMILES for 2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene is CC1(C)c2cc3c(cc2N(c2ccc(-c4cccc5c4oc4ccccc45)cc2)c2cc4c(cc21)C(C)(C)C(C)(C)C4(C)C)C(C)(C)C(C)(C)C3(C)C.
What is the InChIKey of 2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene?
The InChIKey is QKHMCNGDJXPOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57NO/c1-45(2)39-26-35-37(48(7,8)50(11,12)46(35,3)4)28-41(39)52(42-29-38-36(27-40(42)45)47(5,6)51(13,14)49(38,9)10)31-24-22-30(23-25-31)32-19-17-20-34-33-18-15-16-21-43(33)53-44(32)34/h15-29H,1-14H3.
What are the key properties of 2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene?
2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene has a molecular weight of 700.02 g/mol, XLogP of 14.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene is sourced from PubChem (CID 126598367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).