21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile

C35H21N3 — CID 154987835

IUPAC21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile
SMILESCn1c2ccccc2c2c3cccc4c3n(c21)-c1ccccc1C41c2ccccc2-c2cc(C#N)ccc21
InChIInChI=1S/C35H21N3/c1-37-30-15-6-3-10-23(30)32-24-11-8-14-29-33(24)38(34(32)37)31-16-7-5-13-28(31)35(29)26-12-4-2-9-22(26)25-19-21(20-36)17-18-27(25)35/h2-19H,1H3
InChIKeyUKOBPRJLENUZRZ-UHFFFAOYSA-N
MW483.57 g/mol
LogP7.82
Rot. Bonds

About 21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile

21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile (PubChem CID 154987835) has the molecular formula C35H21N3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile.

Molecular Properties

Compound Name21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile
PubChem CID154987835
Molecular FormulaC35H21N3
Molecular Weight483.57 g/mol
Exact Mass483.17
IUPAC Name21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile
SMILESCn1c2ccccc2c2c3cccc4c3n(c21)-c1ccccc1C41c2ccccc2-c2cc(C#N)ccc21
InChIInChI=1S/C35H21N3/c1-37-30-15-6-3-10-23(30)32-24-11-8-14-29-33(24)38(34(32)37)31-16-7-5-13-28(31)35(29)26-12-4-2-9-22(26)25-19-21(20-36)17-18-27(25)35/h2-19H,1H3
InChIKeyUKOBPRJLENUZRZ-UHFFFAOYSA-N
XLogP7.82
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile with MolForge

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Related Compounds

spiro[1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene-8,9'-fluorene]-2'-carbonitrile
CID 154596064
9,9-dimethyl-7-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-indeno[1,2-b]carbazole]-5'-ylfluorene-2-carbonitrile
CID 131973890
ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 158101812
4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 129300013
3',6'-di(carbazol-9-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 167177349
4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile
CID 135140303
2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile
CID 146495047
3'-(4,6-diphenylpyrimidin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 153303766
9-[3-(3,6-dicyano-9H-fluoren-9-yl)-5-(10-phenylspiro[acridine-9,11'-indeno[1,2-b]carbazole]-5'-yl)phenyl]-9H-fluorene-3,6-dicarbonitrile
CID 131982209
3-[4-(13-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]benzonitrile
CID 145273101
16-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 135245562
4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile
CID 175631286

Frequently Asked Questions

What is the IUPAC name of 21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile?
The IUPAC name of 21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile (CID 154987835) is 21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile.
What is the SMILES notation for 21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile?
The canonical SMILES for 21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile is Cn1c2ccccc2c2c3cccc4c3n(c21)-c1ccccc1C41c2ccccc2-c2cc(C#N)ccc21.
What is the InChIKey of 21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile?
The InChIKey is UKOBPRJLENUZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3/c1-37-30-15-6-3-10-23(30)32-24-11-8-14-29-33(24)38(34(32)37)31-16-7-5-13-28(31)35(29)26-12-4-2-9-22(26)25-19-21(20-36)17-18-27(25)35/h2-19H,1H3.
What are the key properties of 21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile?
21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile has a molecular weight of 483.57 g/mol, XLogP of 7.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methylspiro[1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene-8,9'-fluorene]-3'-carbonitrile is sourced from PubChem (CID 154987835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).