5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene]

C44H38N2+2 — CID 161175068

IUPAC5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene]
SMILESCC(C)(C)c1cc[n+]2c(c1)-c1cccc3c1C21c2c(cccc2C32c3ccccc3-c3ccccc32)-c2cc(C(C)(C)C)cc[n+]21
InChIInChI=1S/C44H38N2/c1-41(2,3)27-21-23-45-37(25-27)31-15-11-19-35-39(31)44(45)40-32(38-26-28(42(4,5)6)22-24-46(38)44)16-12-20-36(40)43(35)33-17-9-7-13-29(33)30-14-8-10-18-34(30)43/h7-26H,1-6H3/q+2
InChIKeyZTZWQMKLKKLZRH-UHFFFAOYSA-N
MW594.80 g/mol
LogP8.79
Rot. Bonds

About 5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene]

5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene] (PubChem CID 161175068) has the molecular formula C44H38N2+2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene].

Molecular Properties

Compound Name5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene]
PubChem CID161175068
Molecular FormulaC44H38N2+2
Molecular Weight594.80 g/mol
Exact Mass594.30
IUPAC Name5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene]
SMILESCC(C)(C)c1cc[n+]2c(c1)-c1cccc3c1C21c2c(cccc2C32c3ccccc3-c3ccccc32)-c2cc(C(C)(C)C)cc[n+]21
InChIInChI=1S/C44H38N2/c1-41(2,3)27-21-23-45-37(25-27)31-15-11-19-35-39(31)44(45)40-32(38-26-28(42(4,5)6)22-24-46(38)44)16-12-20-36(40)43(35)33-17-9-7-13-29(33)30-14-8-10-18-34(30)43/h7-26H,1-6H3/q+2
InChIKeyZTZWQMKLKKLZRH-UHFFFAOYSA-N
XLogP8.79
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene] with MolForge

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Related Compounds

24-tert-butylspiro[5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22(27),23,25-tridecaene-16,9'-fluorene];24-methylspiro[5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22(27),23,25-tridecaene-16,9'-fluorene];24-phenylspiro[5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22(27),23,25-tridecaene-16,9'-fluorene];spiro[6,28-diazonianonacyclo[16.12.0.02,6.02,28.03,16.04,13.05,10.021,30.024,29]triaconta-1(18),3(16),4(13),5(10),6,8,11,14,19,21(30),22,24(29),25,27-tetradecaene-17,9'-fluorene];spiro[5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene-16,9'-fluorene]
CID 160666860
4,22-dimethylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene];5,21-dimethylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene];6,20-dimethylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene-13,9'-fluorene];9,17-dimethylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene-13,9'-fluorene];5,10,16,21-tetratert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene];5,10,16-tritert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene-13,9'-fluorene]
CID 159547183
2-tert-butyl-9,9'-spirobi[fluorene];2,2-dimethylpropane;ethane
CID 167665331
3,6-ditert-butyl-9,9'-spirobi[fluorene]
CID 156624536
9'-bromo-2-tert-butylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
CID 153288141
2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-amine
CID 151739192
CID 174069072
CID 174069072
CID 156687680
CID 156687680
3-tert-butylspiro[9H-anthracene-10,9'-fluorene]
CID 175918743
9,9-bis(2-tert-butylphenyl)fluorene
CID 155616112
2,7-ditert-butylspiro[fluorene-9,9'-xanthene]
CID 90153663
spiro[benzo[b]fluorene-11,9'-fluorene]
CID 140775185

Frequently Asked Questions

What is the IUPAC name of 5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene]?
The IUPAC name of 5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene] (CID 161175068) is 5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene].
What is the SMILES notation for 5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene]?
The canonical SMILES for 5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene] is CC(C)(C)c1cc[n+]2c(c1)-c1cccc3c1C21c2c(cccc2C32c3ccccc3-c3ccccc32)-c2cc(C(C)(C)C)cc[n+]21.
What is the InChIKey of 5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene]?
The InChIKey is ZTZWQMKLKKLZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2/c1-41(2,3)27-21-23-45-37(25-27)31-15-11-19-35-39(31)44(45)40-32(38-26-28(42(4,5)6)22-24-46(38)44)16-12-20-36(40)43(35)33-17-9-7-13-29(33)30-14-8-10-18-34(30)43/h7-26H,1-6H3/q+2.
What are the key properties of 5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene]?
5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene] has a molecular weight of 594.80 g/mol, XLogP of 8.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21-ditert-butylspiro[2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene-13,9'-fluorene] is sourced from PubChem (CID 161175068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).