6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene

C72H58N4 — CID 176770610

IUPAC6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene
SMILESCCC1(c2cc3c4cc5c(cc4n4c6cnc7c(c6c(c2)c34)C2c3ccccc3C7c3ccccc32)c2cc(C3(CC)CCCCC3)cc3c4c6c(ncc4n5c23)C2c3ccccc3C6c3ccccc32)CCCCC1
InChIInChI=1S/C72H58N4/c1-3-71(27-15-5-16-28-71)39-31-51-49-35-56-50(36-55(49)75-57-37-73-67-61-45-23-11-7-19-41(45)59(42-20-8-12-24-46(42)61)65(67)63(57)53(33-39)69(51)75)52-32-40(72(4-2)29-17-6-18-30-72)34-54-64-58(76(56)70(52)54)38-74-68-62-47-25-13-9-21-43(47)60(66(64)68)44-22-10-14-26-48(44)62/h7-14,19-26,31-38,59-62H,3-6,15-18,27-30H2,1-2H3
InChIKeySABVTNUIYWJHRS-UHFFFAOYSA-N
MW979.28 g/mol
LogP17.98
Rot. Bonds4

About 6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene

6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene (PubChem CID 176770610) has the molecular formula C72H58N4 and a molecular weight of 979.28 g/mol. Its IUPAC name is 6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene.

Molecular Properties

Compound Name6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene
PubChem CID176770610
Molecular FormulaC72H58N4
Molecular Weight979.28 g/mol
Exact Mass978.47
IUPAC Name6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene
SMILESCCC1(c2cc3c4cc5c(cc4n4c6cnc7c(c6c(c2)c34)C2c3ccccc3C7c3ccccc32)c2cc(C3(CC)CCCCC3)cc3c4c6c(ncc4n5c23)C2c3ccccc3C6c3ccccc32)CCCCC1
InChIInChI=1S/C72H58N4/c1-3-71(27-15-5-16-28-71)39-31-51-49-35-56-50(36-55(49)75-57-37-73-67-61-45-23-11-7-19-41(45)59(42-20-8-12-24-46(42)61)65(67)63(57)53(33-39)69(51)75)52-32-40(72(4-2)29-17-6-18-30-72)34-54-64-58(76(56)70(52)54)38-74-68-62-47-25-13-9-21-43(47)60(66(64)68)44-22-10-14-26-48(44)62/h7-14,19-26,31-38,59-62H,3-6,15-18,27-30H2,1-2H3
InChIKeySABVTNUIYWJHRS-UHFFFAOYSA-N
XLogP17.98
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.28
LogP ≤ 517.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene?
The IUPAC name of 6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene (CID 176770610) is 6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene.
What is the SMILES notation for 6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene?
The canonical SMILES for 6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene is CCC1(c2cc3c4cc5c(cc4n4c6cnc7c(c6c(c2)c34)C2c3ccccc3C7c3ccccc32)c2cc(C3(CC)CCCCC3)cc3c4c6c(ncc4n5c23)C2c3ccccc3C6c3ccccc32)CCCCC1.
What is the InChIKey of 6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene?
The InChIKey is SABVTNUIYWJHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58N4/c1-3-71(27-15-5-16-28-71)39-31-51-49-35-56-50(36-55(49)75-57-37-73-67-61-45-23-11-7-19-41(45)59(42-20-8-12-24-46(42)61)65(67)63(57)53(33-39)69(51)75)52-32-40(72(4-2)29-17-6-18-30-72)34-54-64-58(76(56)70(52)54)38-74-68-62-47-25-13-9-21-43(47)60(66(64)68)44-22-10-14-26-48(44)62/h7-14,19-26,31-38,59-62H,3-6,15-18,27-30H2,1-2H3.
What are the key properties of 6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene?
6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene has a molecular weight of 979.28 g/mol, XLogP of 17.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,29-bis(1-ethylcyclohexyl)-12,15,35,38-tetrazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2,4,6,8(53),9,11(32),13,15,18,20,22,25,27,29,31(54),33,36,38,41,43,45,47,49,51,55,57,59-heptacosaene is sourced from PubChem (CID 176770610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).