15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene]

C35H26N2 — CID 164748912

IUPAC15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene]
SMILESCC(C)(C)c1cc2c3c(nccc3c1)-c1cc3ncccc3cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C35H26N2/c1-34(2,3)23-17-22-14-16-37-33-26-20-31-21(9-8-15-36-31)18-29(26)35(30(19-23)32(22)33)27-12-6-4-10-24(27)25-11-5-7-13-28(25)35/h4-20H,1-3H3
InChIKeyXETMFBUDLCTKBG-UHFFFAOYSA-N
MW474.61 g/mol
LogP8.42
Rot. Bonds

About 15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene]

15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene] (PubChem CID 164748912) has the molecular formula C35H26N2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene].

Molecular Properties

Compound Name15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene]
PubChem CID164748912
Molecular FormulaC35H26N2
Molecular Weight474.61 g/mol
Exact Mass474.21
IUPAC Name15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene]
SMILESCC(C)(C)c1cc2c3c(nccc3c1)-c1cc3ncccc3cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C35H26N2/c1-34(2,3)23-17-22-14-16-37-33-26-20-31-21(9-8-15-36-31)18-29(26)35(30(19-23)32(22)33)27-12-6-4-10-24(27)25-11-5-7-13-28(25)35/h4-20H,1-3H3
InChIKeyXETMFBUDLCTKBG-UHFFFAOYSA-N
XLogP8.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene] with MolForge

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Related Compounds

15-tert-butylspiro[20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene-12,9'-fluorene]
CID 164748256
15-tert-butylspiro[20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene-12,1'-cyclopentane]
CID 164748815
spiro[16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-8,9'-fluorene]
CID 59522731
12,12,15-trimethyl-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 164748285
CID 134272873
CID 134272873
10,20-ditert-butyl-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
CID 162474300
2-tert-butyl-9,9'-spirobi[fluorene];2,2-dimethylpropane;ethane
CID 167665331
15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 164748440
ethane;propane;spiro[3-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene-16,5'-indeno[1,2-b]pyridine];spiro[5-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,5'-indeno[1,2-b]pyridine];spiro[8-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,5'-indeno[1,2-b]pyridine];spiro[hexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene-16,5'-indeno[1,2-b]pyridine]
CID 160869113
15-tert-butyl-12-oxa-20-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 164748209
benzene-1,2-diol;platinum;spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]
CID 59661482
spiro[fluorene-9,7'-indeno[1,2-f]quinoline]
CID 134354321

Frequently Asked Questions

What is the IUPAC name of 15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene]?
The IUPAC name of 15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene] (CID 164748912) is 15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene].
What is the SMILES notation for 15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene]?
The canonical SMILES for 15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene] is CC(C)(C)c1cc2c3c(nccc3c1)-c1cc3ncccc3cc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene]?
The InChIKey is XETMFBUDLCTKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2/c1-34(2,3)23-17-22-14-16-37-33-26-20-31-21(9-8-15-36-31)18-29(26)35(30(19-23)32(22)33)27-12-6-4-10-24(27)25-11-5-7-13-28(25)35/h4-20H,1-3H3.
What are the key properties of 15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene]?
15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene] has a molecular weight of 474.61 g/mol, XLogP of 8.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-tert-butylspiro[5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene-12,9'-fluorene] is sourced from PubChem (CID 164748912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).