5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene

C38H30F2N2O2 — CID 172539390

IUPAC5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene
SMILESCC(C)(C)c1ccc2c(c1)c1c3oc4c(F)cccc4n4c5ccc(C(C)(C)C)cc5c(c5oc6c(F)cccc6n2c51)c34
InChIInChI=1S/C38H30F2N2O2/c1-37(2,3)19-13-15-25-21(17-19)29-31-36(44-33-23(39)9-7-11-27(33)41(25)31)30-22-18-20(38(4,5)6)14-16-26(22)42-28-12-8-10-24(40)34(28)43-35(29)32(30)42/h7-18H,1-6H3
InChIKeyITWNYJJMLNRBRA-UHFFFAOYSA-N
MW584.67 g/mol
LogP11.17
Rot. Bonds

About 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene

5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene (PubChem CID 172539390) has the molecular formula C38H30F2N2O2 and a molecular weight of 584.67 g/mol. Its IUPAC name is 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene.

Molecular Properties

Compound Name5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene
PubChem CID172539390
Molecular FormulaC38H30F2N2O2
Molecular Weight584.67 g/mol
Exact Mass584.23
IUPAC Name5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene
SMILESCC(C)(C)c1ccc2c(c1)c1c3oc4c(F)cccc4n4c5ccc(C(C)(C)C)cc5c(c5oc6c(F)cccc6n2c51)c34
InChIInChI=1S/C38H30F2N2O2/c1-37(2,3)19-13-15-25-21(17-19)29-31-36(44-33-23(39)9-7-11-27(33)41(25)31)30-22-18-20(38(4,5)6)14-16-26(22)42-28-12-8-10-24(40)34(28)43-35(29)32(30)42/h7-18H,1-6H3
InChIKeyITWNYJJMLNRBRA-UHFFFAOYSA-N
XLogP11.17
TPSA35.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene with MolForge

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Related Compounds

9-[(1-methoxy-9H-carbazol-3-yl)methyl]-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole
CID 132919020
6-[6-(4-Methylphenyl)-9-phenyl-1,4-bis(1,2,2-trifluoroethenoxy)carbazol-3-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 89664506
6-[6-[(E)-2-(4-tert-butylphenyl)ethenyl]-9-phenyl-1,4-bis(1,2,2-trifluoroethenoxy)carbazol-3-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 89664507
6-[6-Tert-butyl-9-phenyl-1,4-bis(1,2,2-trifluoroethenoxy)carbazol-3-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 89664553
6-[6-[4-(3,6-Ditert-butylcarbazol-9-yl)phenyl]-9-phenyl-1,4-bis(1,2,2-trifluoroethenoxy)carbazol-3-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 89664554
6-[6-Methyl-9-phenyl-1,4-bis(1,2,2-trifluoroethenoxy)carbazol-3-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 89664555
6-[6-(3,6-Ditert-butylcarbazol-9-yl)-9-phenyl-1,4-bis(1,2,2-trifluoroethenoxy)carbazol-3-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 89664557
14,14-Dimethyl-10-[2-methyl-4-phenyl-6-(trifluoromethyl)phenyl]-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 118920543
9-(4-fluorophenyl)-N-naphthalen-1-yl-N-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)carbazol-3-amine
CID 121357317
N-(9,9-diphenylfluoren-2-yl)-N-[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine
CID 121357412
9-(4-fluorophenyl)-N-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-N-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)carbazol-3-amine
CID 124183678
N-dibenzo-p-dioxin-1-yl-N-[4-[3-[4-[3-[N-dibenzo-p-dioxin-1-yl-4-(4-fluorophenyl)anilino]carbazol-9-yl]phenyl]phenyl]phenyl]-9-phenylcarbazol-3-amine
CID 126647948

Frequently Asked Questions

What is the IUPAC name of 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene?
The IUPAC name of 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene (CID 172539390) is 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene.
What is the SMILES notation for 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene?
The canonical SMILES for 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene is CC(C)(C)c1ccc2c(c1)c1c3oc4c(F)cccc4n4c5ccc(C(C)(C)C)cc5c(c5oc6c(F)cccc6n2c51)c34.
What is the InChIKey of 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene?
The InChIKey is ITWNYJJMLNRBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F2N2O2/c1-37(2,3)19-13-15-25-21(17-19)29-31-36(44-33-23(39)9-7-11-27(33)41(25)31)30-22-18-20(38(4,5)6)14-16-26(22)42-28-12-8-10-24(40)34(28)43-35(29)32(30)42/h7-18H,1-6H3.
What are the key properties of 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene?
5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene has a molecular weight of 584.67 g/mol, XLogP of 11.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene is sourced from PubChem (CID 172539390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).