26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene

C45H41N3 — CID 140755136

IUPAC26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)c1cc4c(cc1n3-c1ncccc1C2(C)C)N(c1cccc(-c2ccccc2)c1)c1ccccc1C4(C)C
InChIInChI=1S/C45H41N3/c1-43(2,3)30-24-33-32-26-36-40(27-39(32)48-41(33)37(25-30)45(6,7)35-20-14-22-46-42(35)48)47(38-21-12-11-19-34(38)44(36,4)5)31-18-13-17-29(23-31)28-15-9-8-10-16-28/h8-27H,1-7H3
InChIKeyPJNDIDUEFFSFQL-UHFFFAOYSA-N
MW623.84 g/mol
LogP11.89
Rot. Bonds2

About 26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene

26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene (PubChem CID 140755136) has the molecular formula C45H41N3 and a molecular weight of 623.84 g/mol. Its IUPAC name is 26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene.

Molecular Properties

Compound Name26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene
PubChem CID140755136
Molecular FormulaC45H41N3
Molecular Weight623.84 g/mol
Exact Mass623.33
IUPAC Name26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)c1cc4c(cc1n3-c1ncccc1C2(C)C)N(c1cccc(-c2ccccc2)c1)c1ccccc1C4(C)C
InChIInChI=1S/C45H41N3/c1-43(2,3)30-24-33-32-26-36-40(27-39(32)48-41(33)37(25-30)45(6,7)35-20-14-22-46-42(35)48)47(38-21-12-11-19-34(38)44(36,4)5)31-18-13-17-29(23-31)28-15-9-8-10-16-28/h8-27H,1-7H3
InChIKeyPJNDIDUEFFSFQL-UHFFFAOYSA-N
XLogP11.89
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene with MolForge

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Related Compounds

10-tert-butyl-N-(10-tert-butyl-13,13-dimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine
CID 140754930
19-tert-butyl-5-(11-tert-butyl-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-18-yl)-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene
CID 140754922
11-tert-butyl-18-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-9,9-dimethylacridin-10-yl]-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 140754815
10-(4-tert-butyl-2-pyridinyl)-14-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 126653688
CID 158564755
CID 158564755
10-[3-[4-[3-(9,9-dimethyl-10-phenylacridin-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 170682872
10-[3-(2-diphenylphosphoryl-4-pyridinyl)phenyl]-9,9-dimethylacridine
CID 134194170
10-tert-butyl-13,13-dimethyl-N-phenyl-N-(3-pyrido[2,3-b]indol-9-ylphenyl)-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-amine
CID 155773503
N-(9,9-dimethyl-10-pyridin-2-ylacridin-3-yl)-13,13-dimethyl-N-phenyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-amine
CID 140754905
5-(9,9-dimethyl-10-phenylacridin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67326458
10-[4-(3-carbazol-9-ylphenyl)phenyl]-9,9-dimethylacridine
CID 169006724
2,7-ditert-butyl-10-[7-(2,7-ditert-butyl-9,9-dimethylacridin-10-yl)-9-phenylcarbazol-2-yl]-9,9-dimethylacridine
CID 58384126

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene?
The IUPAC name of 26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene (CID 140755136) is 26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene.
What is the SMILES notation for 26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene?
The canonical SMILES for 26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene is CC(C)(C)c1cc2c3c(c1)c1cc4c(cc1n3-c1ncccc1C2(C)C)N(c1cccc(-c2ccccc2)c1)c1ccccc1C4(C)C.
What is the InChIKey of 26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene?
The InChIKey is PJNDIDUEFFSFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N3/c1-43(2,3)30-24-33-32-26-36-40(27-39(32)48-41(33)37(25-30)45(6,7)35-20-14-22-46-42(35)48)47(38-21-12-11-19-34(38)44(36,4)5)31-18-13-17-29(23-31)28-15-9-8-10-16-28/h8-27H,1-7H3.
What are the key properties of 26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene?
26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene has a molecular weight of 623.84 g/mol, XLogP of 11.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 26-tert-butyl-5,5,23,23-tetramethyl-12-(3-phenylphenyl)-12,16,18-triazaheptacyclo[14.11.1.02,15.04,13.06,11.017,22.024,28]octacosa-1(28),2,4(13),6,8,10,14,17(22),18,20,24,26-dodecaene is sourced from PubChem (CID 140755136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).