5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene

C37H26N2 — CID 102098271

IUPAC5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene
SMILESCCCCn1c(-c2ccc3ccc4cccc5ccc2c3c45)nc2c3cccc4ccc5cccc(c5c43)c21
InChIInChI=1S/C37H26N2/c1-2-3-21-39-36-30-12-6-10-25-15-14-24-9-5-11-29(33(24)34(25)30)35(36)38-37(39)28-20-18-26-16-13-22-7-4-8-23-17-19-27(28)32(26)31(22)23/h4-20H,2-3,21H2,1H3
InChIKeyMDERUXCFFXQXII-UHFFFAOYSA-N
MW498.63 g/mol
LogP10.30
Rot. Bonds4

About 5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene

5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene (PubChem CID 102098271) has the molecular formula C37H26N2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene.

Molecular Properties

Compound Name5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene
PubChem CID102098271
Molecular FormulaC37H26N2
Molecular Weight498.63 g/mol
Exact Mass498.21
IUPAC Name5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene
SMILESCCCCn1c(-c2ccc3ccc4cccc5ccc2c3c45)nc2c3cccc4ccc5cccc(c5c43)c21
InChIInChI=1S/C37H26N2/c1-2-3-21-39-36-30-12-6-10-25-15-14-24-9-5-11-29(33(24)34(25)30)35(36)38-37(39)28-20-18-26-16-13-22-7-4-8-23-17-19-27(28)32(26)31(22)23/h4-20H,2-3,21H2,1H3
InChIKeyMDERUXCFFXQXII-UHFFFAOYSA-N
XLogP10.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene with MolForge

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Related Compounds

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bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene
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16-hexyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene?
The IUPAC name of 5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene (CID 102098271) is 5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene.
What is the SMILES notation for 5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene?
The canonical SMILES for 5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene is CCCCn1c(-c2ccc3ccc4cccc5ccc2c3c45)nc2c3cccc4ccc5cccc(c5c43)c21.
What is the InChIKey of 5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene?
The InChIKey is MDERUXCFFXQXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2/c1-2-3-21-39-36-30-12-6-10-25-15-14-24-9-5-11-29(33(24)34(25)30)35(36)38-37(39)28-20-18-26-16-13-22-7-4-8-23-17-19-27(28)32(26)31(22)23/h4-20H,2-3,21H2,1H3.
What are the key properties of 5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene?
5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene has a molecular weight of 498.63 g/mol, XLogP of 10.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene is sourced from PubChem (CID 102098271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).