4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine
C86H58N4O3 — CID 146210070
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine
SMILESCc1cccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2c3c4c(c5c2oc2ccccc25)-c2c(cc(N(c5cccc(C)c5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5c2oc2ccccc25)C42c4cccc5c4N(c4ccccc4O5)c4ccnc-3c42)c1
InChIInChI=1S/C86H58N4O3/c1-47-20-17-22-49(42-47)88(51-36-38-55-53-24-7-11-28-59(53)84(3,4)62(55)44-51)67-46-64-74(82-72(67)57-26-9-14-32-68(57)92-82)75-73-58-27-10-15-33-69(58)93-83(73)81(89(50-23-18-21-48(2)43-50)52-37-39-56-54-25-8-12-29-60(54)85(5,6)63(56)45-52)76-78(75)86(64)61-30-19-35-71-80(61)90(65-31-13-16-34-70(65)91-71)66-40-41-87-79(76)77(66)86/h7-46H,1-6H3
InChIKeyPHKFXDQUPMQJTP-UHFFFAOYSA-N
MW1195.43 g/mol
LogP23.28
Rot. Bonds6
About 4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine
4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine (PubChem CID 146210070) has the molecular formula C86H58N4O3 and a molecular weight of 1195.43 g/mol. Its IUPAC name is 4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine.
Molecular Properties
| Compound Name | 4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine |
|---|---|
| PubChem CID | 146210070 |
| Molecular Formula | C86H58N4O3 |
| Molecular Weight | 1195.43 g/mol |
| Exact Mass | 1194.45 |
| IUPAC Name | 4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine |
| SMILES | Cc1cccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2c3c4c(c5c2oc2ccccc25)-c2c(cc(N(c5cccc(C)c5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5c2oc2ccccc25)C42c4cccc5c4N(c4ccccc4O5)c4ccnc-3c42)c1 |
| InChI | InChI=1S/C86H58N4O3/c1-47-20-17-22-49(42-47)88(51-36-38-55-53-24-7-11-28-59(53)84(3,4)62(55)44-51)67-46-64-74(82-72(67)57-26-9-14-32-68(57)92-82)75-73-58-27-10-15-33-69(58)93-83(73)81(89(50-23-18-21-48(2)43-50)52-37-39-56-54-25-8-12-29-60(54)85(5,6)63(56)45-52)76-78(75)86(64)61-30-19-35-71-80(61)90(65-31-13-16-34-70(65)91-71)66-40-41-87-79(76)77(66)86/h7-46H,1-6H3 |
| InChIKey | PHKFXDQUPMQJTP-UHFFFAOYSA-N |
| XLogP | 23.28 |
| TPSA | 58.12 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 93 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1195.43 |
| LogP ≤ 5 | 23.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of 4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine?
The IUPAC name of 4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine (CID 146210070) is 4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine.
What is the SMILES notation for 4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine?
The canonical SMILES for 4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine is Cc1cccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2c3c4c(c5c2oc2ccccc25)-c2c(cc(N(c5cccc(C)c5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5c2oc2ccccc25)C42c4cccc5c4N(c4ccccc4O5)c4ccnc-3c42)c1.
What is the InChIKey of 4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine?
The InChIKey is PHKFXDQUPMQJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H58N4O3/c1-47-20-17-22-49(42-47)88(51-36-38-55-53-24-7-11-28-59(53)84(3,4)62(55)44-51)67-46-64-74(82-72(67)57-26-9-14-32-68(57)92-82)75-73-58-27-10-15-33-69(58)93-83(73)81(89(50-23-18-21-48(2)43-50)52-37-39-56-54-25-8-12-29-60(54)85(5,6)63(56)45-52)76-78(75)86(64)61-30-19-35-71-80(61)90(65-31-13-16-34-70(65)91-71)66-40-41-87-79(76)77(66)86/h7-46H,1-6H3.
What are the key properties of 4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine?
4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine has a molecular weight of 1195.43 g/mol, XLogP of 23.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,25-N-bis(9,9-dimethylfluoren-2-yl)-4-N,25-N-bis(3-methylphenyl)-12,23,39-trioxa-28,32-diazatridecacyclo[24.18.1.11,27.132,40.02,14.05,13.06,11.015,45.016,24.017,22.033,38.031,47.044,46]heptatetraconta-2,4,6,8,10,13,15,17,19,21,24,26(45),27,29,31(47),33,35,37,40,42,44(46)-henicosaene-4,25-diamine is sourced from PubChem (CID 146210070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 146210070 — identifiers, structure, computed properties (public domain)
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