2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene]

C50H48N4O — CID 159271753

IUPAC2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene]
SMILESCC1N2C=CN3CN(c4cccc(c4)C4(c5cccc(c5)N1c1ccccc12)c1cc(C(C)(C)C)ccc1Oc1ccc(C(C)(C)C)cc14)c1ccccc13
InChIInChI=1S/C50H48N4O/c1-33-52-27-26-51-32-53(43-19-9-8-18-42(43)51)38-16-12-14-36(28-38)50(37-15-13-17-39(29-37)54(33)45-21-11-10-20-44(45)52)40-30-34(48(2,3)4)22-24-46(40)55-47-25-23-35(31-41(47)50)49(5,6)7/h8-31,33H,32H2,1-7H3
InChIKeyOZCNHOGPRNIKTK-UHFFFAOYSA-N
MW720.96 g/mol
LogP12.47
Rot. Bonds

About 2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene]

2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene] (PubChem CID 159271753) has the molecular formula C50H48N4O and a molecular weight of 720.96 g/mol. Its IUPAC name is 2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene].

Molecular Properties

Compound Name2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene]
PubChem CID159271753
Molecular FormulaC50H48N4O
Molecular Weight720.96 g/mol
Exact Mass720.38
IUPAC Name2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene]
SMILESCC1N2C=CN3CN(c4cccc(c4)C4(c5cccc(c5)N1c1ccccc12)c1cc(C(C)(C)C)ccc1Oc1ccc(C(C)(C)C)cc14)c1ccccc13
InChIInChI=1S/C50H48N4O/c1-33-52-27-26-51-32-53(43-19-9-8-18-42(43)51)38-16-12-14-36(28-38)50(37-15-13-17-39(29-37)54(33)45-21-11-10-20-44(45)52)40-30-34(48(2,3)4)22-24-46(40)55-47-25-23-35(31-41(47)50)49(5,6)7/h8-31,33H,32H2,1-7H3
InChIKeyOZCNHOGPRNIKTK-UHFFFAOYSA-N
XLogP12.47
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene] with MolForge

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Related Compounds

1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848606
1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole
CID 140824269
1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole
CID 140715964
2',7'-ditert-butyl-N,N-bis(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 174284062
9,9-bis(3-tert-butylphenyl)-2-methylfluorene;2',7'-ditert-butyl-2-methyl-9,9'-spirobi[fluorene];2-methylspiro[fluorene-9,9'-xanthene];2'-methylspiro[fluorene-9,9'-xanthene];4'-methylspiro[fluorene-9,9'-xanthene]
CID 163917294
1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848392
2'-[9,9-bis(3-tert-butylphenyl)fluoren-4-yl]spiro[fluorene-9,9'-xanthene]
CID 170037301
9-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenyl]-2-(3-methyl-2H-benzimidazol-1-yl)carbazole
CID 140715589
2,7-ditert-butylspiro[fluorene-9,9'-xanthene]
CID 90153663
5-tert-butyl-1,3-diphenyl-2H-benzimidazole
CID 155454874
9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole
CID 155614495
N-[(2,7-ditert-butylspiro[fluorene-9,9'-xanthene]-2'-yl)methyl]-N-(9,9-diphenylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 174284982

Frequently Asked Questions

What is the IUPAC name of 2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene]?
The IUPAC name of 2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene] (CID 159271753) is 2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene].
What is the SMILES notation for 2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene]?
The canonical SMILES for 2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene] is CC1N2C=CN3CN(c4cccc(c4)C4(c5cccc(c5)N1c1ccccc12)c1cc(C(C)(C)C)ccc1Oc1ccc(C(C)(C)C)cc14)c1ccccc13.
What is the InChIKey of 2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene]?
The InChIKey is OZCNHOGPRNIKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N4O/c1-33-52-27-26-51-32-53(43-19-9-8-18-42(43)51)38-16-12-14-36(28-38)50(37-15-13-17-39(29-37)54(33)45-21-11-10-20-44(45)52)40-30-34(48(2,3)4)22-24-46(40)55-47-25-23-35(31-41(47)50)49(5,6)7/h8-31,33H,32H2,1-7H3.
What are the key properties of 2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene]?
2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene] has a molecular weight of 720.96 g/mol, XLogP of 12.47, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene] is sourced from PubChem (CID 159271753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).