N,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine

C58H48BNO2S — CID 176650724

IUPACN,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine
SMILESCc1cc2c3c(c1)Oc1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1O2)-c1ccccc1C41c2ccccc2Sc2ccccc21
InChIInChI=1S/C58H48BNO2S/c1-35-30-51-55-52(31-35)62-50-34-46-42(41-14-8-9-15-43(41)58(46)44-16-10-12-18-53(44)63-54-19-13-11-17-45(54)58)33-48(50)59(55)47-29-28-40(32-49(47)61-51)60(38-24-20-36(21-25-38)56(2,3)4)39-26-22-37(23-27-39)57(5,6)7/h8-34H,1-7H3
InChIKeyKONJNDRKWBJQHK-UHFFFAOYSA-N
MW833.91 g/mol
LogP13.62
Rot. Bonds3

About N,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine

N,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine (PubChem CID 176650724) has the molecular formula C58H48BNO2S and a molecular weight of 833.91 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine
PubChem CID176650724
Molecular FormulaC58H48BNO2S
Molecular Weight833.91 g/mol
Exact Mass833.35
IUPAC NameN,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine
SMILESCc1cc2c3c(c1)Oc1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1O2)-c1ccccc1C41c2ccccc2Sc2ccccc21
InChIInChI=1S/C58H48BNO2S/c1-35-30-51-55-52(31-35)62-50-34-46-42(41-14-8-9-15-43(41)58(46)44-16-10-12-18-53(44)63-54-19-13-11-17-45(54)58)33-48(50)59(55)47-29-28-40(32-49(47)61-51)60(38-24-20-36(21-25-38)56(2,3)4)39-26-22-37(23-27-39)57(5,6)7/h8-34H,1-7H3
InChIKeyKONJNDRKWBJQHK-UHFFFAOYSA-N
XLogP13.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.91
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine with MolForge

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Related Compounds

10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)spiro[acridine-9,9'-fluorene]
CID 158671806
N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 156677064
N-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476029
N-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-thioxanthene]-3-amine
CID 138476081
2-N',7-N'-bis(4-tert-butylphenyl)-2-N',7-N'-bis(3-methylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 153485901
N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 156677052
N-(4-tert-butylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 90153715
N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine
CID 176862644
N-(2',7'-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2-yl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2'-amine
CID 174285700
9,9-bis(4-tert-butylphenyl)-N-[9-(3,5-dimethylphenyl)-9-phenylfluoren-2-yl]-N-phenylfluoren-2-amine
CID 177067384
N-(9,9-diphenylfluoren-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138476077
25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine
CID 176862574

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine (CID 176650724) is N,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine is Cc1cc2c3c(c1)Oc1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1O2)-c1ccccc1C41c2ccccc2Sc2ccccc21.
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine?
The InChIKey is KONJNDRKWBJQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48BNO2S/c1-35-30-51-55-52(31-35)62-50-34-46-42(41-14-8-9-15-43(41)58(46)44-16-10-12-18-53(44)63-54-19-13-11-17-45(54)58)33-48(50)59(55)47-29-28-40(32-49(47)61-51)60(38-24-20-36(21-25-38)56(2,3)4)39-26-22-37(23-27-39)57(5,6)7/h8-34H,1-7H3.
What are the key properties of N,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine?
N,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine has a molecular weight of 833.91 g/mol, XLogP of 13.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-18-methylspiro[15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-thioxanthene]-24-amine is sourced from PubChem (CID 176650724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).