About CID 160501758
CID 160501758 (PubChem CID 160501758) has the molecular formula C15H21B218NO
and a molecular weight of 2588.35 g/mol.
Molecular Properties
| Compound Name | CID 160501758 |
|---|
| PubChem CID | 160501758 |
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| Molecular Formula | C15H21B218NO |
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| Molecular Weight | 2588.35 g/mol |
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| Exact Mass | 2631.19 |
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| IUPAC Name | — |
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| SMILES | O=C1CCC(CCNCc2ccccc2)CC1.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B] |
|---|
| InChI | InChI=1S/C15H21NO.B218/c17-15-8-6-13(7-9-15)10-11-16-12-14-4-2-1-3-5-14;1-111(2)166(112(3)4)193(165(109)110)207(194(167(113(5)6)114(7)8)168(115(9)10)116(11)12)214(208(195(169(117(13)14)118(15)16)170(119(17)18)120(19)20)196(171(121(21)22)122(23)24)172(123(25)26)124(27)28)217(213(205(189(157(93)94)158(95)96)190(159(97)98)160(99)100)206(191(161(101)102)162(103)104)192(163(105)106)164(107)108)218(215(209(197(173(125(29)30)126(31)32)174(127(33)34)128(35)36)198(175(129(37)38)130(39)40)176(131(41)42)132(43)44)210(199(177(133(45)46)134(47)48)178(135(49)50)136(51)52)200(179(137(53)54)138(55)56)180(139(57)58)140(59)60)216(211(201(181(141(61)62)142(63)64)182(143(65)66)144(67)68)202(183(145(69)70)146(71)72)184(147(73)74)148(75)76)212(203(185(149(77)78)150(79)80)186(151(81)82)152(83)84)204(187(153(85)86)154(87)88)188(155(89)90)156(91)92/h1-5,13,16H,6-12H2; |
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| InChIKey | LWEISSIZSKARJV-UHFFFAOYSA-N |
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| XLogP | -80.09 |
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| TPSA | 29.10 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 112 |
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| Heavy Atoms | 235 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 2588.35 |
| LogP ≤ 5 | -80.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of CID 160501758?
The IUPAC name of CID 160501758 (CID 160501758) is not available.
What is the SMILES notation for CID 160501758?
The canonical SMILES for CID 160501758 is O=C1CCC(CCNCc2ccccc2)CC1.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 160501758?
The InChIKey is LWEISSIZSKARJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.B218/c17-15-8-6-13(7-9-15)10-11-16-12-14-4-2-1-3-5-14;1-111(2)166(112(3)4)193(165(109)110)207(194(167(113(5)6)114(7)8)168(115(9)10)116(11)12)214(208(195(169(117(13)14)118(15)16)170(119(17)18)120(19)20)196(171(121(21)22)122(23)24)172(123(25)26)124(27)28)217(213(205(189(157(93)94)158(95)96)190(159(97)98)160(99)100)206(191(161(101)102)162(103)104)192(163(105)106)164(107)108)218(215(209(197(173(125(29)30)126(31)32)174(127(33)34)128(35)36)198(175(129(37)38)130(39)40)176(131(41)42)132(43)44)210(199(177(133(45)46)134(47)48)178(135(49)50)136(51)52)200(179(137(53)54)138(55)56)180(139(57)58)140(59)60)216(211(201(181(141(61)62)142(63)64)182(143(65)66)144(67)68)202(183(145(69)70)146(71)72)184(147(73)74)148(75)76)212(203(185(149(77)78)150(79)80)186(151(81)82)152(83)84)204(187(153(85)86)154(87)88)188(155(89)90)156(91)92/h1-5,13,16H,6-12H2;.
What are the key properties of CID 160501758?
CID 160501758 has a molecular weight of 2588.35 g/mol, XLogP of -80.09, 112 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160501758 is sourced from PubChem (CID 160501758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).