2',3',4',16,17-pentamethylspiro[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]

C36H29N — CID 158331743

IUPAC2',3',4',16,17-pentamethylspiro[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]
SMILESCc1cc2c(cc1C)C1(c3ccccc3-c3c1cc(C)c(C)c3C)c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C36H29N/c1-20-17-30-33(19-21(20)2)37-32-16-9-7-11-25(32)26-13-10-15-29(35(26)37)36(30)28-14-8-6-12-27(28)34-24(5)23(4)22(3)18-31(34)36/h6-19H,1-5H3
InChIKeyYJRIUKRKDHIGKH-UHFFFAOYSA-N
MW475.64 g/mol
LogP9.00
Rot. Bonds

About 2',3',4',16,17-pentamethylspiro[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]

2',3',4',16,17-pentamethylspiro[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] (PubChem CID 158331743) has the molecular formula C36H29N and a molecular weight of 475.64 g/mol. Its IUPAC name is 2',3',4',16,17-pentamethylspiro[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].

Molecular Properties

Compound Name2',3',4',16,17-pentamethylspiro[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]
PubChem CID158331743
Molecular FormulaC36H29N
Molecular Weight475.64 g/mol
Exact Mass475.23
IUPAC Name2',3',4',16,17-pentamethylspiro[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]
SMILESCc1cc2c(cc1C)C1(c3ccccc3-c3c1cc(C)c(C)c3C)c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C36H29N/c1-20-17-30-33(19-21(20)2)37-32-16-9-7-11-25(32)26-13-10-15-29(35(26)37)36(30)28-14-8-6-12-27(28)34-24(5)23(4)22(3)18-31(34)36/h6-19H,1-5H3
InChIKeyYJRIUKRKDHIGKH-UHFFFAOYSA-N
XLogP9.00
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2',3',4',16,17-pentamethylspiro[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] with MolForge

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Related Compounds

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
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
17-di(spiro[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]-17-yl)phosphorylspiro[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 126682616
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
N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)spiro[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]-16-amine
CID 135168401
CID 163505074
CID 163505074
17-phenanthren-2-ylspiro[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 90246618
N,N-bis(9,9'-spirobi[fluorene]-4-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]-2'-amine
CID 135168118
17-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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 139521170
2'-(9,9-dimethylfluoren-4-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'-thioxanthene]
CID 135139987
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[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 139521335
16-dibenzofuran-2-ylspiro[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 90246665

Frequently Asked Questions

What is the IUPAC name of 2',3',4',16,17-pentamethylspiro[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]?
The IUPAC name of 2',3',4',16,17-pentamethylspiro[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 158331743) is 2',3',4',16,17-pentamethylspiro[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].
What is the SMILES notation for 2',3',4',16,17-pentamethylspiro[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]?
The canonical SMILES for 2',3',4',16,17-pentamethylspiro[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] is Cc1cc2c(cc1C)C1(c3ccccc3-c3c1cc(C)c(C)c3C)c1cccc3c4ccccc4n-2c13.
What is the InChIKey of 2',3',4',16,17-pentamethylspiro[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]?
The InChIKey is YJRIUKRKDHIGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N/c1-20-17-30-33(19-21(20)2)37-32-16-9-7-11-25(32)26-13-10-15-29(35(26)37)36(30)28-14-8-6-12-27(28)34-24(5)23(4)22(3)18-31(34)36/h6-19H,1-5H3.
What are the key properties of 2',3',4',16,17-pentamethylspiro[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]?
2',3',4',16,17-pentamethylspiro[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] has a molecular weight of 475.64 g/mol, XLogP of 9.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2',3',4',16,17-pentamethylspiro[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] is sourced from PubChem (CID 158331743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).