7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene

C38H40N2 — CID 177432992

IUPAC7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene
SMILESCCn1c2ccc(C(C)(C)C)cc2c2cc3c(ccc4cc5c(cc43)c3cc(C(C)(C)C)ccc3n5CC)cc21
InChIInChI=1S/C38H40N2/c1-9-39-33-15-13-25(37(3,4)5)19-29(33)31-21-27-23(17-35(31)39)11-12-24-18-36-32(22-28(24)27)30-20-26(38(6,7)8)14-16-34(30)40(36)10-2/h11-22H,9-10H2,1-8H3
InChIKeyKEXRRCMGALWNIX-UHFFFAOYSA-N
MW524.75 g/mol
LogP10.84
Rot. Bonds2

About 7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene

7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene (PubChem CID 177432992) has the molecular formula C38H40N2 and a molecular weight of 524.75 g/mol. Its IUPAC name is 7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene.

Molecular Properties

Compound Name7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene
PubChem CID177432992
Molecular FormulaC38H40N2
Molecular Weight524.75 g/mol
Exact Mass524.32
IUPAC Name7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene
SMILESCCn1c2ccc(C(C)(C)C)cc2c2cc3c(ccc4cc5c(cc43)c3cc(C(C)(C)C)ccc3n5CC)cc21
InChIInChI=1S/C38H40N2/c1-9-39-33-15-13-25(37(3,4)5)19-29(33)31-21-27-23(17-35(31)39)11-12-24-18-36-32(22-28(24)27)30-20-26(38(6,7)8)14-16-34(30)40(36)10-2/h11-22H,9-10H2,1-8H3
InChIKeyKEXRRCMGALWNIX-UHFFFAOYSA-N
XLogP10.84
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene with MolForge

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Related Compounds

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3-[4-[4-(2,6-ditert-butyl-10-phenylanthracen-9-yl)phenyl]phenyl]-9-ethyl-6-phenylcarbazole;3-[4-[4-[2,6-ditert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]phenyl]-9-ethyl-6-phenylcarbazole
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5,18-diethyl-6,17-dimethyl-5,18-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
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Frequently Asked Questions

What is the IUPAC name of 7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene?
The IUPAC name of 7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene (CID 177432992) is 7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene.
What is the SMILES notation for 7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene?
The canonical SMILES for 7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene is CCn1c2ccc(C(C)(C)C)cc2c2cc3c(ccc4cc5c(cc43)c3cc(C(C)(C)C)ccc3n5CC)cc21.
What is the InChIKey of 7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene?
The InChIKey is KEXRRCMGALWNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2/c1-9-39-33-15-13-25(37(3,4)5)19-29(33)31-21-27-23(17-35(31)39)11-12-24-18-36-32(22-28(24)27)30-20-26(38(6,7)8)14-16-34(30)40(36)10-2/h11-22H,9-10H2,1-8H3.
What are the key properties of 7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene?
7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene has a molecular weight of 524.75 g/mol, XLogP of 10.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene is sourced from PubChem (CID 177432992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).