2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium

C34H36N+ — CID 175611686

IUPAC2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium
SMILESC1=CC2=CCC(c3c4c(c(C5=CC=C(C6=[N+]=CCC6)CC5)c5c3=CCCC=5)CCCC4)CC2C=C1
InChIInChI=1S/C34H36N/c1-2-9-26-22-27(20-15-23(26)8-1)34-30-12-5-3-10-28(30)33(29-11-4-6-13-31(29)34)25-18-16-24(17-19-25)32-14-7-21-35-32/h1-2,8-10,12,15-16,18,21,26-27H,3-7,11,13-14,17,19-20,22H2/q+1
InChIKeyBPAMONVRXSFYLL-UHFFFAOYSA-N
MW458.67 g/mol
LogP5.94
Rot. Bonds3

About 2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium

2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium (PubChem CID 175611686) has the molecular formula C34H36N+ and a molecular weight of 458.67 g/mol. Its IUPAC name is 2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium
PubChem CID175611686
Molecular FormulaC34H36N+
Molecular Weight458.67 g/mol
Exact Mass458.28
IUPAC Name2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium
SMILESC1=CC2=CCC(c3c4c(c(C5=CC=C(C6=[N+]=CCC6)CC5)c5c3=CCCC=5)CCCC4)CC2C=C1
InChIInChI=1S/C34H36N/c1-2-9-26-22-27(20-15-23(26)8-1)34-30-12-5-3-10-28(30)33(29-11-4-6-13-31(29)34)25-18-16-24(17-19-25)32-14-7-21-35-32/h1-2,8-10,12,15-16,18,21,26-27H,3-7,11,13-14,17,19-20,22H2/q+1
InChIKeyBPAMONVRXSFYLL-UHFFFAOYSA-N
XLogP5.94
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium?
The IUPAC name of 2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium (CID 175611686) is 2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium.
What is the SMILES notation for 2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium?
The canonical SMILES for 2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium is C1=CC2=CCC(c3c4c(c(C5=CC=C(C6=[N+]=CCC6)CC5)c5c3=CCCC=5)CCCC4)CC2C=C1.
What is the InChIKey of 2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium?
The InChIKey is BPAMONVRXSFYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N/c1-2-9-26-22-27(20-15-23(26)8-1)34-30-12-5-3-10-28(30)33(29-11-4-6-13-31(29)34)25-18-16-24(17-19-25)32-14-7-21-35-32/h1-2,8-10,12,15-16,18,21,26-27H,3-7,11,13-14,17,19-20,22H2/q+1.
What are the key properties of 2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium?
2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium has a molecular weight of 458.67 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-(1,2,3,8a-tetrahydronaphthalen-2-yl)-1,2,3,4,6,7-hexahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyrrol-1-ium is sourced from PubChem (CID 175611686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).