6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene

C46H58N2 — CID 122382643

IUPAC6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc3c1N2N1c2ccc(C(C)(C)C)cc2C(C)(C)c2cc(C(C)(C)C)cc-3c21
InChIInChI=1S/C46H58N2/c1-41(2,3)27-17-19-37-33(23-27)45(13,14)35-25-29(43(7,8)9)21-31-32-22-30(44(10,11)12)26-36-40(32)48(47(37)39(31)35)38-20-18-28(42(4,5)6)24-34(38)46(36,15)16/h17-26H,1-16H3
InChIKeyMUEYPYVKLIPKSB-UHFFFAOYSA-N
MW638.98 g/mol
LogP13.03
Rot. Bonds

About 6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene

6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene (PubChem CID 122382643) has the molecular formula C46H58N2 and a molecular weight of 638.98 g/mol. Its IUPAC name is 6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene.

Molecular Properties

Compound Name6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene
PubChem CID122382643
Molecular FormulaC46H58N2
Molecular Weight638.98 g/mol
Exact Mass638.46
IUPAC Name6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc3c1N2N1c2ccc(C(C)(C)C)cc2C(C)(C)c2cc(C(C)(C)C)cc-3c21
InChIInChI=1S/C46H58N2/c1-41(2,3)27-17-19-37-33(23-27)45(13,14)35-25-29(43(7,8)9)21-31-32-22-30(44(10,11)12)26-36-40(32)48(47(37)39(31)35)38-20-18-28(42(4,5)6)24-34(38)46(36,15)16/h17-26H,1-16H3
InChIKeyMUEYPYVKLIPKSB-UHFFFAOYSA-N
XLogP13.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.98
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene with MolForge

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Related Compounds

5,17-ditert-butyl-11-(5,17-ditert-butyl-8,8,14,14-tetramethyl-1-azapentacyclo[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)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 90330294
2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene
CID 58986909
2,7-ditert-butyl-4-[4-[4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-9,9-dimethylfluorene
CID 58986985
2,7-ditert-butyl-9,9-dimethyl-10-phenylacridine
CID 135248210
2-tert-butyl-7-[5-(7-tert-butyl-9,9,10-trimethylacridin-2-yl)-2,5-dimethylhexan-2-yl]-9,9,10-trimethylacridine
CID 145186373
1-[2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-4,6-dimethylphenyl]-4-[1-[2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-4,6-dimethylphenyl]-4-pyridinylidene]pyridine
CID 118952284
2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-methylphenyl)phenyl]fluorene
CID 58986962
2,7-ditert-butyl-9,9-dimethyl-4-[4-[4-(4-phenylphenyl)phenyl]phenyl]fluorene
CID 58986902
2,7-ditert-butyl-4-[4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-3-methylphenyl]-2-methylphenyl]-9,9-dimethylfluorene
CID 58986915
2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene
CID 58986922
6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene
CID 169305859
2,7-ditert-butyl-9,9-dimethyl-4-[4-(2-phenylphenyl)phenyl]fluorene
CID 58986957

Frequently Asked Questions

What is the IUPAC name of 6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene?
The IUPAC name of 6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene (CID 122382643) is 6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene.
What is the SMILES notation for 6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene?
The canonical SMILES for 6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene is CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc3c1N2N1c2ccc(C(C)(C)C)cc2C(C)(C)c2cc(C(C)(C)C)cc-3c21.
What is the InChIKey of 6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene?
The InChIKey is MUEYPYVKLIPKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N2/c1-41(2,3)27-17-19-37-33(23-27)45(13,14)35-25-29(43(7,8)9)21-31-32-22-30(44(10,11)12)26-36-40(32)48(47(37)39(31)35)38-20-18-28(42(4,5)6)24-34(38)46(36,15)16/h17-26H,1-16H3.
What are the key properties of 6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene?
6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene has a molecular weight of 638.98 g/mol, XLogP of 13.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12,17,23-tetratert-butyl-9,9,20,20-tetramethyl-1,2-diazaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-3(8),4,6,10,12,14(28),15(27),16,18,21(26),22,24-dodecaene is sourced from PubChem (CID 122382643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).