21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine

C74H67NO — CID 153408481

IUPAC21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3c2c2c(c4ccccc34)OC(c3ccccc3)(c3ccc(-c4ccccc4)cc3)C=C2)cc1
InChIInChI=1S/C74H67NO/c1-3-5-7-13-25-54-37-43-60(44-38-54)74(61-45-39-55(40-46-61)26-14-8-6-4-2)69-53-64(75(62-31-19-11-20-32-62)63-33-21-12-22-34-63)49-50-67(69)70-65-35-23-24-36-66(65)72-68(71(70)74)51-52-73(76-72,58-29-17-10-18-30-58)59-47-41-57(42-48-59)56-27-15-9-16-28-56/h9-12,15-24,27-53H,3-8,13-14,25-26H2,1-2H3
InChIKeyUEMOUWOORKWUON-UHFFFAOYSA-N
MW986.36 g/mol
LogP19.93
Rot. Bonds18

About 21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine

21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine (PubChem CID 153408481) has the molecular formula C74H67NO and a molecular weight of 986.36 g/mol. Its IUPAC name is 21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine.

Molecular Properties

Compound Name21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine
PubChem CID153408481
Molecular FormulaC74H67NO
Molecular Weight986.36 g/mol
Exact Mass985.52
IUPAC Name21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3c2c2c(c4ccccc34)OC(c3ccccc3)(c3ccc(-c4ccccc4)cc3)C=C2)cc1
InChIInChI=1S/C74H67NO/c1-3-5-7-13-25-54-37-43-60(44-38-54)74(61-45-39-55(40-46-61)26-14-8-6-4-2)69-53-64(75(62-31-19-11-20-32-62)63-33-21-12-22-34-63)49-50-67(69)70-65-35-23-24-36-66(65)72-68(71(70)74)51-52-73(76-72,58-29-17-10-18-30-58)59-47-41-57(42-48-59)56-27-15-9-16-28-56/h9-12,15-24,27-53H,3-8,13-14,25-26H2,1-2H3
InChIKeyUEMOUWOORKWUON-UHFFFAOYSA-N
XLogP19.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.36
LogP ≤ 519.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine with MolForge

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Related Compounds

5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde
CID 135383363
N,N-diphenyl-4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)aniline
CID 170015507
methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate
CID 58274171
21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 171403187
N,N-bis(4-octylphenyl)-9,9-diphenylfluoren-2-amine
CID 139762426
N-(4-hexylphenyl)-9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-2-yl]-9-phenylfluoren-2-amine
CID 177067093
18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015510
4-[4-[4-[9-(4-octylphenyl)fluoren-9-yl]-N-[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]anilino]phenyl]-N,N-bis[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]aniline
CID 141098766
9-[4-(4-butan-2-ylphenoxy)phenyl]-9-(4-hexylphenyl)-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 155606387
N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine
CID 143561130
18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane]
CID 177090961
1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine
CID 145464337

Frequently Asked Questions

What is the IUPAC name of 21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine?
The IUPAC name of 21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine (CID 153408481) is 21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine.
What is the SMILES notation for 21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine?
The canonical SMILES for 21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3c2c2c(c4ccccc34)OC(c3ccccc3)(c3ccc(-c4ccccc4)cc3)C=C2)cc1.
What is the InChIKey of 21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine?
The InChIKey is UEMOUWOORKWUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H67NO/c1-3-5-7-13-25-54-37-43-60(44-38-54)74(61-45-39-55(40-46-61)26-14-8-6-4-2)69-53-64(75(62-31-19-11-20-32-62)63-33-21-12-22-34-63)49-50-67(69)70-65-35-23-24-36-66(65)72-68(71(70)74)51-52-73(76-72,58-29-17-10-18-30-58)59-47-41-57(42-48-59)56-27-15-9-16-28-56/h9-12,15-24,27-53H,3-8,13-14,25-26H2,1-2H3.
What are the key properties of 21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine?
21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine has a molecular weight of 986.36 g/mol, XLogP of 19.93, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine is sourced from PubChem (CID 153408481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).