12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane]

C42H39N — CID 164819378

IUPAC12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane]
SMILESCC(C)(C)c1ccc(-n2c3cc4c(cc3c3ccc5ccccc5c32)-c2ccccc2C42C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C42H39N/c1-41(2,3)28-13-15-31(16-14-28)43-39-24-38-35(23-36(39)34-17-12-27-8-4-5-9-32(27)40(34)43)33-10-6-7-11-37(33)42(38)29-19-25-18-26(21-29)22-30(42)20-25/h4-17,23-26,29-30H,18-22H2,1-3H3
InChIKeyPPGJTMGPFUBOHT-UHFFFAOYSA-N
MW557.78 g/mol
LogP10.96
Rot. Bonds1

About 12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane]

12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane] (PubChem CID 164819378) has the molecular formula C42H39N and a molecular weight of 557.78 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane].

Molecular Properties

Compound Name12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane]
PubChem CID164819378
Molecular FormulaC42H39N
Molecular Weight557.78 g/mol
Exact Mass557.31
IUPAC Name12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane]
SMILESCC(C)(C)c1ccc(-n2c3cc4c(cc3c3ccc5ccccc5c32)-c2ccccc2C42C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C42H39N/c1-41(2,3)28-13-15-31(16-14-28)43-39-24-38-35(23-36(39)34-17-12-27-8-4-5-9-32(27)40(34)43)33-10-6-7-11-37(33)42(38)29-19-25-18-26(21-29)22-30(42)20-25/h4-17,23-26,29-30H,18-22H2,1-3H3
InChIKeyPPGJTMGPFUBOHT-UHFFFAOYSA-N
XLogP10.96
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane] with MolForge

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Related Compounds

11-(4-phenylphenyl)-8-spiro[adamantane-2,9'-fluorene]-3'-ylbenzo[a]carbazole
CID 164940855
12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane]
CID 164819419
24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]
CID 164819544
12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane]
CID 164819528
CID 134551786
CID 134551786
9-(4-phenylphenyl)-2-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 156577007
12-naphthalen-2-ylspiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,20'-pentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene]
CID 134555374
CID 134551819
CID 134551819
12-[3-(4-naphthalen-1-ylphenyl)phenyl]spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane];12-[4-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane];12-(3-pyridin-2-ylnaphthalen-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane]
CID 165071507
14-[6-(3-phenylquinoxalin-2-yl)naphthalen-2-yl]spiro[14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene-3,2'-adamantane]
CID 164819479
2-(9-dibenzofuran-2-ylcarbazol-2-yl)-9-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-2'-ylfluoren-3-yl)carbazole;9-phenanthren-2-yl-2-[9-[4-(2-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazol-9-yl)phenyl]carbazol-2-yl]carbazole
CID 165043063
N-(4-tert-butylphenyl)-N-methylspiro[adamantane-2,9'-fluorene]-3'-amine
CID 155041617

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane]?
The IUPAC name of 12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane] (CID 164819378) is 12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane].
What is the SMILES notation for 12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane]?
The canonical SMILES for 12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane] is CC(C)(C)c1ccc(-n2c3cc4c(cc3c3ccc5ccccc5c32)-c2ccccc2C42C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane]?
The InChIKey is PPGJTMGPFUBOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N/c1-41(2,3)28-13-15-31(16-14-28)43-39-24-38-35(23-36(39)34-17-12-27-8-4-5-9-32(27)40(34)43)33-10-6-7-11-37(33)42(38)29-19-25-18-26(21-29)22-30(42)20-25/h4-17,23-26,29-30H,18-22H2,1-3H3.
What are the key properties of 12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane]?
12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane] has a molecular weight of 557.78 g/mol, XLogP of 10.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane] is sourced from PubChem (CID 164819378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).