CID 158247726

C147H180N6U3+6 — CID 158247726

IUPAC—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[H]/[C-]=C1\C2c3ccccc3Cc3cc4c5c(c32)C23c6c(ccc7c6C(C6=CCC(=[N+]62)[C-]=[N+]13)c1ccccc1C7)C5c1ccccc1C4.[H]/[C-]=C1\C2c3ccccc3Cc3cc4c5c(c32)C23c6c(cccc6C5c5ccccc5C4)CC4=CCC(=[N+]42)[C-]=[N+]13.[H]/[C-]=C1\Cc2ccc3c4c2C25c6c(cccc6C4c4ccccc4C3)CC3=CCC(=[N+]32)[C-]=[N+]15.[U+2].[U+2].[U+2]
InChIInChI=1S/C44H28N2.C37H24N2.C30H20N2.18C2H6.3U/c1-23-36-31-11-5-2-9-25(31)19-28-21-29-20-26-10-3-6-12-32(26)40-34-16-14-27-18-24-8-4-7-13-33(24)41-35-17-15-30-22-45(23)44(46(30)35,42(34)37(27)41)43(38(28)36)39(29)40;1-20-31-28-10-4-2-7-21(28)15-24-17-25-16-22-8-3-5-11-29(22)34-30-12-6-9-23-18-26-13-14-27-19-38(20)37(35(23)30,39(26)27)36(32(24)31)33(25)34;1-17-13-21-10-9-19-14-18-5-2-3-7-24(18)27-25-8-4-6-20-15-22-11-12-23-16-31(17)30(28(20)25,32(22)23)29(21)26(19)27;18*1-2;;;/h1-14,16-17,21,36,40-41H,15,18-20H2;1-13,17,31,34H,14-16,18H2;1-11,27H,12-15H2;18*1-2H3;;;/q;;;;;;;;;;;;;;;;;;;;;3*+2
InChIKeyQBNKTBXYDCQELA-UHFFFAOYSA-N
MW2745.19 g/mol
LogP36.24
Rot. Bonds

About CID 158247726

CID 158247726 (PubChem CID 158247726) has the molecular formula C147H180N6U3+6 and a molecular weight of 2745.19 g/mol.

Molecular Properties

Compound NameCID 158247726
PubChem CID158247726
Molecular FormulaC147H180N6U3+6
Molecular Weight2745.19 g/mol
Exact Mass2743.58
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[H]/[C-]=C1\C2c3ccccc3Cc3cc4c5c(c32)C23c6c(ccc7c6C(C6=CCC(=[N+]62)[C-]=[N+]13)c1ccccc1C7)C5c1ccccc1C4.[H]/[C-]=C1\C2c3ccccc3Cc3cc4c5c(c32)C23c6c(cccc6C5c5ccccc5C4)CC4=CCC(=[N+]42)[C-]=[N+]13.[H]/[C-]=C1\Cc2ccc3c4c2C25c6c(cccc6C4c4ccccc4C3)CC3=CCC(=[N+]32)[C-]=[N+]15.[U+2].[U+2].[U+2]
InChIInChI=1S/C44H28N2.C37H24N2.C30H20N2.18C2H6.3U/c1-23-36-31-11-5-2-9-25(31)19-28-21-29-20-26-10-3-6-12-32(26)40-34-16-14-27-18-24-8-4-7-13-33(24)41-35-17-15-30-22-45(23)44(46(30)35,42(34)37(27)41)43(38(28)36)39(29)40;1-20-31-28-10-4-2-7-21(28)15-24-17-25-16-22-8-3-5-11-29(22)34-30-12-6-9-23-18-26-13-14-27-19-38(20)37(35(23)30,39(26)27)36(32(24)31)33(25)34;1-17-13-21-10-9-19-14-18-5-2-3-7-24(18)27-25-8-4-6-20-15-22-11-12-23-16-31(17)30(28(20)25,32(22)23)29(21)26(19)27;18*1-2;;;/h1-14,16-17,21,36,40-41H,15,18-20H2;1-13,17,31,34H,14-16,18H2;1-11,27H,12-15H2;18*1-2H3;;;/q;;;;;;;;;;;;;;;;;;;;;3*+2
InChIKeyQBNKTBXYDCQELA-UHFFFAOYSA-N
XLogP36.24
TPSA18.06 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms156
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002745.19
LogP ≤ 536.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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42,43-diazoniadodecacyclo[23.16.1.11,26.02,15.03,12.04,40.05,10.017,42.019,24.028,33.036,41.034,43]tritetraconta-2(15),3(12),5,7,9,13,17,19,21,23,25(42),26,28,30,32,34(43),36(41),37,39-nonadecaene
CID 159688659
2,32-diazonianonacyclo[17.13.1.11,21.12,6.08,13.015,33.027,32.014,35.025,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(34),22,24,27,29,31-pentadecaene
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CID 14140318
7-phenyl-7,12-dihydropleiadene
CID 615155
1-(2,6-dichlorophenyl)-1,3-dihydroinden-2-one
CID 4778105
(1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol
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CID 59881663
ethane;2,2,27-trimethyl-3-azoniaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene;19,21,21-trimethyl-22-azoniaheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene;19,21,21-trimethyl-22-azoniaheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2(14),3,5,7,9,12,16(28),17,19,22,24,26-dodecaene;19,21,21-trimethyl-22-azoniaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22,24,26-dodecaene
CID 162249451

Frequently Asked Questions

What is the IUPAC name of CID 158247726?
The IUPAC name of CID 158247726 (CID 158247726) is not available.
What is the SMILES notation for CID 158247726?
The canonical SMILES for CID 158247726 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[H]/[C-]=C1\C2c3ccccc3Cc3cc4c5c(c32)C23c6c(ccc7c6C(C6=CCC(=[N+]62)[C-]=[N+]13)c1ccccc1C7)C5c1ccccc1C4.[H]/[C-]=C1\C2c3ccccc3Cc3cc4c5c(c32)C23c6c(cccc6C5c5ccccc5C4)CC4=CCC(=[N+]42)[C-]=[N+]13.[H]/[C-]=C1\Cc2ccc3c4c2C25c6c(cccc6C4c4ccccc4C3)CC3=CCC(=[N+]32)[C-]=[N+]15.[U+2].[U+2].[U+2].
What is the InChIKey of CID 158247726?
The InChIKey is QBNKTBXYDCQELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2.C37H24N2.C30H20N2.18C2H6.3U/c1-23-36-31-11-5-2-9-25(31)19-28-21-29-20-26-10-3-6-12-32(26)40-34-16-14-27-18-24-8-4-7-13-33(24)41-35-17-15-30-22-45(23)44(46(30)35,42(34)37(27)41)43(38(28)36)39(29)40;1-20-31-28-10-4-2-7-21(28)15-24-17-25-16-22-8-3-5-11-29(22)34-30-12-6-9-23-18-26-13-14-27-19-38(20)37(35(23)30,39(26)27)36(32(24)31)33(25)34;1-17-13-21-10-9-19-14-18-5-2-3-7-24(18)27-25-8-4-6-20-15-22-11-12-23-16-31(17)30(28(20)25,32(22)23)29(21)26(19)27;18*1-2;;;/h1-14,16-17,21,36,40-41H,15,18-20H2;1-13,17,31,34H,14-16,18H2;1-11,27H,12-15H2;18*1-2H3;;;/q;;;;;;;;;;;;;;;;;;;;;3*+2.
What are the key properties of CID 158247726?
CID 158247726 has a molecular weight of 2745.19 g/mol, XLogP of 36.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158247726 is sourced from PubChem (CID 158247726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).