2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole

C33H26N2O — CID 122467144

IUPAC2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole
SMILESC=C1/C=C\C=C/CC(C)(C)c2ccc3cc4c5ccccc5n(-c5nc6ccccc6o5)c4cc3c21
InChIInChI=1S/C33H26N2O/c1-21-11-5-4-10-18-33(2,3)26-17-16-22-19-25-23-12-6-8-14-28(23)35(29(25)20-24(22)31(21)26)32-34-27-13-7-9-15-30(27)36-32/h4-17,19-20H,1,18H2,2-3H3/b10-4-,11-5-
InChIKeyIEVBTZOSKAQHEI-GGXLTUIBSA-N
MW466.58 g/mol
LogP8.89
Rot. Bonds1

About 2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole

2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole (PubChem CID 122467144) has the molecular formula C33H26N2O and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole
PubChem CID122467144
Molecular FormulaC33H26N2O
Molecular Weight466.58 g/mol
Exact Mass466.20
IUPAC Name2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole
SMILESC=C1/C=C\C=C/CC(C)(C)c2ccc3cc4c5ccccc5n(-c5nc6ccccc6o5)c4cc3c21
InChIInChI=1S/C33H26N2O/c1-21-11-5-4-10-18-33(2,3)26-17-16-22-19-25-23-12-6-8-14-28(23)35(29(25)20-24(22)31(21)26)32-34-27-13-7-9-15-30(27)36-32/h4-17,19-20H,1,18H2,2-3H3/b10-4-,11-5-
InChIKeyIEVBTZOSKAQHEI-GGXLTUIBSA-N
XLogP8.89
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole with MolForge

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Related Compounds

(4Z,6Z)-9,9-dimethyl-22-(9-methylcarbazol-1-yl)-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaene
CID 122467155
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-1,3-benzoxazole
CID 118502310
(18Z,20Z)-16,16-dimethyl-3-(1-methylbenzimidazol-2-yl)-22-methylidene-3-azapentacyclo[11.11.0.02,10.04,9.015,23]tetracosa-1(24),2(10),4,6,8,11,13,15(23),18,20-decaene
CID 122467151
2-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
CID 118502072
(16Z,18Z)-14,14-dimethyl-20-methylidene-10-phenyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene
CID 122491668
2-(3-chlorocarbazol-9-yl)-1,3-benzoxazole
CID 146370377
2-[3-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]carbazol-9-yl]-1,3-benzoxazole
CID 177074713
3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 118198571
12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118502783
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-1,3-benzoxazole
CID 118503047
2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole
CID 122464499
(6Z,8Z)-N-[4-[4-(14,21-dioxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)phenyl]phenyl]-11,11-dimethyl-5-methylidene-N-(4-phenylphenyl)-10H-benzo[9]annulen-2-amine
CID 118442363

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole?
The IUPAC name of 2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole (CID 122467144) is 2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole is C=C1/C=C\C=C/CC(C)(C)c2ccc3cc4c5ccccc5n(-c5nc6ccccc6o5)c4cc3c21.
What is the InChIKey of 2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole?
The InChIKey is IEVBTZOSKAQHEI-GGXLTUIBSA-N. The full InChI is InChI=1S/C33H26N2O/c1-21-11-5-4-10-18-33(2,3)26-17-16-22-19-25-23-12-6-8-14-28(23)35(29(25)20-24(22)31(21)26)32-34-27-13-7-9-15-30(27)36-32/h4-17,19-20H,1,18H2,2-3H3/b10-4-,11-5-.
What are the key properties of 2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole?
2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole has a molecular weight of 466.58 g/mol, XLogP of 8.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z,6Z)-9,9-dimethyl-3-methylidene-22-azapentacyclo[11.11.0.02,10.015,23.016,21]tetracosa-1(24),2(10),4,6,11,13,15(23),16,18,20-decaen-22-yl]-1,3-benzoxazole is sourced from PubChem (CID 122467144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).